VMD-L Mailing List

From: Subhasish Mallick (subhasish.mallick_at_mail.huji.ac.il)
Date: Wed Feb 02 2022 - 02:08:16 CST

Hello everyone,

I would like to run periodic MSM calculations using the VolMap plugin in
VMD. I was trying to apply the following trick to run the same:

export MSMPOT_PBCON=1
export VMDMSMUSEPBC=1

in the Linux shell prior to launching the VMD.

it was running the periodic MSM calculations, but I got some errors as
follows:
It returns error code 3 - Illegal Parameters.
Unfortunately, I have no control over the choice of grid except the
resolution.

Any suggestions on how one can calculate the periodic MSM calculations
using VolMap will be highly appreciated.
Thanks in advance.

Best wishes,
Subhasish 

-- 
*-------------------------------*
*Dr. Subhasish Mallick*
Post-Doctoral fellow
Fritz Haber Center for Molecular Dynamics Research
Institute of Chemistry
The Hebrew University of Jerusalem
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