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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2024-08-29 22:31:21
- 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
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#2 2024-08-30 07:45:33
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: example of ESPF method with MOLCAS/GROMACS
There's a test in test/grayzone/834.input
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