[gmx-users] a question about energygrps
mailmd2011 at gmail.com
Wed Apr 25 16:20:55 CEST 2012
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
comm-grps = Protein_DPPC SOL_CL
do you have any idea why did he use different groups for above paramters
thank you very much
On 04/25/2012 04:13 PM, Justin A. Lemkul wrote:
> On 4/25/12 10:07 AM, Albert wrote:
>> 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
>> 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.
More information about the gromacs.org_gmx-users