[gmx-users] Fwd: About Justin Lipid-protein simulation tutorial
Justin A. Lemkul
jalemkul at vt.edu
Wed Jun 27 13:19:50 CEST 2012
On 6/27/12 7:16 AM, rama david wrote:
> Thank you Justin,
> But you not added these parameter to the
> Umbrella sampling NPT file.
> Is any reason not to use these parameter in Umbrella sampling??
If it is missing, it's a simple typographical omission. I have adapted these
tutorials over many years and occasionally something like this slips through the
cracks. Hence why it's always important to pay attention to the warnings grompp
> I run the simulation of peptide withought any
> refcoord_scaling = com in mdp file
> and now is it will affect result significantly??
> Is it wrong simulation???
> How to check these parameter affect my result sensitivity???
The pressure might be slightly off.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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