[gmx-users] LINCS WARNING - Protein-Membrane-system
jalemkul at vt.edu
Tue Jan 1 16:47:22 CET 2013
On 1/1/13 10:41 AM, Shima Arasteh wrote:
> I compared settings of mdp files in POPC/WATER and POPC/PROTEIN/WATER systems. The only difference I found between them was about the bonds constraints. The constraints of mdp file for POPC/WATER was "constraints = h-bonds ", however it was "constraints = all-bonds" for POPC/PROTEIN/WATER system.
> You say insufficient minimization, I don't think so........ . I got a sensible potential energy as follow:
> Potential Energy = -1.2414742e+06
> Maximum force = 9.8055229e+01 on atom 4719
> Norm of force = 3.4904923e+00
> Then what's wrong with the EM?
Please post a complete .mdp file for both the EM and NVT processes. Without
that information, it's pure guesswork.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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