On 21/06/2011 2:44 AM, udaya kiran marelli wrote:
Dear GROMACS users,
I have generated a 4*4*4 octahedral DMSO box containing 64 molecules
(Charmm all-atom force field) which need to be NVT equilibrated in
order to pass it for usage in genbox. Could one of you provide info
on how to do the NVT and periodic boundary equilibration to remove the
residual ordering of the solvent?
Most tutorials will cover the details of such stages well.
Mark
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