Issue: "iso" is an invalid command Solution: 1) Run VMD 2) Go to 𝗙𝗶𝗹𝗲 > 𝗟𝗼𝗮𝗱 𝗩𝗶𝘀𝘂𝗮𝗹𝗶𝘇𝗮𝘁𝗶𝗼𝗻 𝗦𝘁𝗮𝘁𝗲... in the VMD Main window 3) Select and open the file 𝗘𝗦𝗣𝗶𝘀𝗼.𝘃𝗺𝗱 from the VMD folder 4) You will have the 𝘀𝗮𝗺𝗲 𝗿𝗲𝘀𝘂𝗹𝘁 as the "iso" command gives
Sorry. Right now I'm too busy with my PhD work. But I have already described the steps to do the same for ORCA in one of the comment thread for this video. I think you should also be able to follow the steps.
Could you please tell that how to draw esp of cocrystals. I have tried to do using the method you have mentioned, but I got esp of only one of the components. I want to calculate the esp of the whole cocrystal just like you mentioned on your thumbnail.
Hi, please refer to the 4.21 section of the official multiwfn manual. Currently, I'm too busy and will not be able to create a video tutorial. I'm really sorry for that.
Could you please make a similar tutorial but using Orca? I know there is a py code to use but haven’t been able to plot any ESP with good quality yet. Thanks and amazing video 🎉
Hi...Glad to know that you liked the video. You can use ORCA+Multiwfn to plot high-quality ESP. I'm giving the steps one by one in this comment. If you can't regenerate following the steps, I'll make a video on that. Steps: 1. Open ORCA Instance where you have all the ORCA outputs, including the .𝐠𝐛𝐰 𝐟𝐢𝐥𝐞 2. Run the command: 𝐨𝐫𝐜𝐚_𝟐𝐦𝐤𝐥 𝐭𝐞𝐬𝐭 -𝐦𝐨𝐥𝐝𝐞𝐧 [where test.gbw is the filename] 3. You will get a file 𝐭𝐞𝐬𝐭.𝐦𝐨𝐥𝐝𝐞𝐧.𝐢𝐧𝐩𝐮𝐭 in the same folder. Copy the file into the folder where the Multiwfn executable is located. 4. Open the 𝐄𝐒𝐏𝐢𝐬𝐨.𝐛𝐚𝐭 file in any text editor and 𝐜𝐡𝐚𝐧𝐠𝐞 𝐭𝐡𝐞 𝟏.𝐟𝐜𝐡 (if you haven't changed it with something else) 𝐭𝐞𝐱𝐭 𝐰𝐢𝐭𝐡 𝐭𝐞𝐬𝐭.𝐦𝐨𝐥𝐝𝐞𝐧.𝐢𝐧𝐩𝐮𝐭 𝐢𝐧 𝐭𝐡𝐞 𝐟𝐢𝐫𝐬𝐭 𝐥𝐢𝐧𝐞 5. Save the file and run the file by double-clicking on it and follow the following steps from this video itself. The rest of the processes are the same.
I'm sorry for not being able to find the exact solution for you because of my busy schedule. I think the following blog post from Multiwfn can be useful for your case- sobereva.com/443 P.S. - Use Google Translate to change the language from Chinese to English
Yes, definitely!!! You can give the .fch file path and also you have to modify the bat file accordingly. Rest of the things are completely same. Please share among your CompChem friends...and glad to know you liked it🙏
@@CompChemStudio Hello again! I hope you are very well, the fch format worked, however, I have the same problem as Shubhra, when I type "iso" it appears that the command is not valid, so I can no longer visualize the molecule. However, I know that I could generate it because I can open the cub files (generated with multiwfn) with the GAUSSIAN program and from there generate the MEP... it's a pity that they can't be seen in VMD because the quality it's very different, I hope you can guide me about it since I envy your molecules, they look very good! Thank you very much in advance and good end of the year my friend!
@@leonponce2553 Thanks for the year-end wish, and I'm glad that the fch format worked. However, it's pity that you faced the same iso problem. I think I have to recheck if VMD has changed their code or not as many of you guys are facing the same problem. Nevertheless, I guess I'll need some time as I have exam in the first week of January. I'll check after that. Btw, enjoy your christmas holiday week.
This video clearly exemplifies today's scientists who do things without thinking or understanding. @ 9:26 there are not any files saved as 2.fchk, 3.fchk, 4.fchk, etc., yet the author spends time editing the command to change .fch files into .fchk files. Funny that, more than 1000 people saw this video and no one cared to point this out.
Yes, you are right. there was no necessity. I just changed for my own use case in the future at the same time. However, thanks for letting people understand that. Appreciate that.
@shubhrasarkar4718 Possible two reasons: 1) Usage of VMD inside the administrative folder 2) Copy-problem with all the mentioned files in the VMD folder Plz, let me know if the issue still persists after checking the above possible reasons.
@@CompChemStudio Hi, I have copied all the files on the desktop and repeated them multiple times. Still, the program says iso is an invalid command. Do you think I should reinstall multiwfn and vmd?
@@shubhrasarkar4718 Sorry, I was bit busy. You can do the the reinstallation process. If the issue still persists, I can check that through a Google meet (if you have no issue). Plz let me know the update.
@@bushraanoop6566 plz follow this thread. If the issue remains after trying all possible methods, I can check through a google meet (if u don't have any problem).
Issue: "iso" is an invalid command
Solution:
1) Run VMD
2) Go to 𝗙𝗶𝗹𝗲 > 𝗟𝗼𝗮𝗱 𝗩𝗶𝘀𝘂𝗮𝗹𝗶𝘇𝗮𝘁𝗶𝗼𝗻 𝗦𝘁𝗮𝘁𝗲... in the VMD Main window
3) Select and open the file 𝗘𝗦𝗣𝗶𝘀𝗼.𝘃𝗺𝗱 from the VMD folder
4) You will have the 𝘀𝗮𝗺𝗲 𝗿𝗲𝘀𝘂𝗹𝘁 as the "iso" command gives
Could you please make a similar tutorial but using Orca? Thanks, and amazing video. please make a video using the DFT calculation
Sorry. Right now I'm too busy with my PhD work. But I have already described the steps to do the same for ORCA in one of the comment thread for this video. I think you should also be able to follow the steps.
Could you please tell that how to draw esp of cocrystals. I have tried to do using the method you have mentioned, but I got esp of only one of the components. I want to calculate the esp of the whole cocrystal just like you mentioned on your thumbnail.
Sorry for the late reply. I've not tried it by myself. Could you please share more insights like the system through email so that I can try?
Great Video!
Glad you liked it. Please share and subscribe to get notifications (with the bell icon) of upcoming videos.
Please do a tutorial on energy decomposition analysis using the same software.
Hi, please refer to the 4.21 section of the official multiwfn manual. Currently, I'm too busy and will not be able to create a video tutorial. I'm really sorry for that.
Could you please make a similar tutorial but using Orca? I know there is a py code to use but haven’t been able to plot any ESP with good quality yet. Thanks and amazing video 🎉
Hi...Glad to know that you liked the video. You can use ORCA+Multiwfn to plot high-quality ESP. I'm giving the steps one by one in this comment. If you can't regenerate following the steps, I'll make a video on that.
Steps:
1. Open ORCA Instance where you have all the ORCA outputs, including the .𝐠𝐛𝐰 𝐟𝐢𝐥𝐞
2. Run the command: 𝐨𝐫𝐜𝐚_𝟐𝐦𝐤𝐥 𝐭𝐞𝐬𝐭 -𝐦𝐨𝐥𝐝𝐞𝐧 [where test.gbw is the filename]
3. You will get a file 𝐭𝐞𝐬𝐭.𝐦𝐨𝐥𝐝𝐞𝐧.𝐢𝐧𝐩𝐮𝐭 in the same folder. Copy the file into the folder where the Multiwfn executable is located.
4. Open the 𝐄𝐒𝐏𝐢𝐬𝐨.𝐛𝐚𝐭 file in any text editor and 𝐜𝐡𝐚𝐧𝐠𝐞 𝐭𝐡𝐞 𝟏.𝐟𝐜𝐡 (if you haven't changed it with something else) 𝐭𝐞𝐱𝐭 𝐰𝐢𝐭𝐡 𝐭𝐞𝐬𝐭.𝐦𝐨𝐥𝐝𝐞𝐧.𝐢𝐧𝐩𝐮𝐭 𝐢𝐧 𝐭𝐡𝐞 𝐟𝐢𝐫𝐬𝐭 𝐥𝐢𝐧𝐞
5. Save the file and run the file by double-clicking on it and follow the following steps from this video itself. The rest of the processes are the same.
@@CompChemStudio thank you so much I’ll try this steps tomorrow fisrt time in the morning! Amazing content and thanks so much for your help!
@@ferb.3045 Let me know if you face any difficulty while doing the steps.
how are the values of maximum and minimum potential displayed on the surface along with the figure?
I'm sorry for not being able to find the exact solution for you because of my busy schedule. I think the following blog post from Multiwfn can be useful for your case-
sobereva.com/443
P.S. - Use Google Translate to change the language from Chinese to English
Thank you for video
Great! But I have a question: it works with files .fch format?
Yes, definitely!!! You can give the .fch file path and also you have to modify the bat file accordingly. Rest of the things are completely same.
Please share among your CompChem friends...and glad to know you liked it🙏
@@CompChemStudio Hello again!
I hope you are very well, the fch format worked, however, I have the same problem as Shubhra, when I type "iso" it appears that the command is not valid, so I can no longer visualize the molecule. However, I know that I could generate it because I can open the cub files (generated with multiwfn) with the GAUSSIAN program and from there generate the MEP... it's a pity that they can't be seen in VMD because the quality it's very different, I hope you can guide me about it since I envy your molecules, they look very good!
Thank you very much in advance and good end of the year my friend!
@@leonponce2553 Thanks for the year-end wish, and I'm glad that the fch format worked. However, it's pity that you faced the same iso problem. I think I have to recheck if VMD has changed their code or not as many of you guys are facing the same problem. Nevertheless, I guess I'll need some time as I have exam in the first week of January. I'll check after that. Btw, enjoy your christmas holiday week.
This video clearly exemplifies today's scientists who do things without thinking or understanding. @ 9:26 there are not any files saved as 2.fchk, 3.fchk, 4.fchk, etc., yet the author spends time editing the command to change .fch files into .fchk files.
Funny that, more than 1000 people saw this video and no one cared to point this out.
Yes, you are right. there was no necessity. I just changed for my own use case in the future at the same time. However, thanks for letting people understand that. Appreciate that.
to me, after following all the steps, it shows "iso" is an invalid command
@shubhrasarkar4718 Possible two reasons:
1) Usage of VMD inside the administrative folder
2) Copy-problem with all the mentioned files in the VMD folder
Plz, let me know if the issue still persists after checking the above possible reasons.
@@CompChemStudio Hi, I have copied all the files on the desktop and repeated them multiple times. Still, the program says iso is an invalid command. Do you think I should reinstall multiwfn and vmd?
Me also faced the same problem
@@shubhrasarkar4718 Sorry, I was bit busy. You can do the the reinstallation process. If the issue still persists, I can check that through a Google meet (if you have no issue). Plz let me know the update.
@@bushraanoop6566 plz follow this thread. If the issue remains after trying all possible methods, I can check through a google meet (if u don't have any problem).