hello Justin:
thank you very much for kind reply.
In gromacs tutorial I found that the author use the following paramters:
tc-grps = Protein DPPC SOL_CL ; three coupling groups - more
accurate
comm-grps = Protein_DPPC SOL_CL
do you have any idea why did he use different groups for above paramters
in NVT.mdp?
thank you very much
On 04/25/2012 04:13 PM, Justin A. Lemkul wrote:
On 4/25/12 10:07 AM, Albert wrote:
Hello:
I am running a membrane simulation with gromacs and I wondering how
to deal with
energygrps? Should I put protein and lipids into one energygrps? Or I
should
leave the lipids stay with solvent and ions?
You can divide the system in any way you like for energygrps; it's
just a decomposition of the nonbonded terms. The way your break it
down depends on what you care to measure in the system.
-Justin
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