Molcas Forum

jayita

Member

Registered: 2024-08-29

Posts: 1

example of ESPF method with MOLCAS/GROMACS

Hi all,

I am new in MOLCAS community, but have a decent understanding of GROMACS.
I am trying to use the ESPF method using MOLCAS with GROMACS and planning to run QM/MM calculations.
Although there is an example for the ESPF method with MOLCAS/TINKER, the section for MOLCAS/GROMACS is empty.

Is there any example for MOLCAS/GROMACS available from any other source or even by means of personal communication?
Any help will be appreciated.

Best regards,
Jayita

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,202

Re: example of ESPF method with MOLCAS/GROMACS

There's a test in test/grayzone/834.input

RE_DRC

Member

Registered: 2025-02-12

Posts: 3

Re: example of ESPF method with MOLCAS/GROMACS

Avatar
Dear Ignacio,
I would also like to compile a version of OpenMolcas that can be used with GROMACS, but I have noticed that the CMakeLists.txt requires the mmslave.h header file for compilation. Could you please inform me which version of GROMACS this file belongs to? I have not been able to find this file in the latest versions. Thank you.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,202

Re: example of ESPF method with MOLCAS/GROMACS

It needs the "qmmm" branch of GROMACS, as far as I remember: https://gitlab.com/gromacs/gromacs/-/br … earch=qmmm

RE_DRC

Member

Registered: 2025-02-12

Posts: 3

Re: example of ESPF method with MOLCAS/GROMACS

Thank you for your reply, I have found it with your help, thank you!