Previous Thread
Next Thread
Print Thread
Joined: Jan 2022
Posts: 3
A
Alpha Offline OP
Forum Member
OP Offline
Forum Member
A
Joined: Jan 2022
Posts: 3
Greetings,

I am trying to do a QM/MM calculation using CHARMM and Q-Chem following the steps in the tutorial by Prof. Kaila https://villekaila.com/news/

Using "envi qchemcnt" in the CHARMM input generates the Q-Chem input where “IGDESP” (with the number of atoms in MM) is added in the $rem section. In the new version of QChem, “ESP_Grid” is used instead of “IGDESP”. How can I have control over the code that generates the Q-Chem input so that I modify the keyword IGDESOP into ESP_Grid?

Thank you in advance,
Regards,
Alpha

Joined: Sep 2003
Posts: 4,849
Likes: 6
Forum Member
Online Content
Forum Member
Joined: Sep 2003
Posts: 4,849
Likes: 6
cd charmm/source
grep -i igdesp */* indicates that igdesp is written to a file in source/gukint/gukini.F90
You can try changing that write statement and recompile.


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden
Joined: Jan 2022
Posts: 3
A
Alpha Offline OP
Forum Member
OP Offline
Forum Member
A
Joined: Jan 2022
Posts: 3
Thank you Lennart!


Moderated by  BRBrooks, lennart, rmv 

Link Copied to Clipboard
Powered by UBB.threads™ PHP Forum Software 7.7.5
(Release build 20201027)
Responsive Width:

PHP: 7.3.31-1~deb10u1 Page Time: 0.006s Queries: 20 (0.004s) Memory: 0.7364 MB (Peak: 0.7804 MB) Data Comp: Off Server Time: 2022-09-26 06:03:32 UTC
Valid HTML 5 and Valid CSS