[gmx-users] Implicit solvent
jalemkul at vt.edu
Thu Feb 14 14:03:28 CET 2013
On 2/14/13 1:01 AM, Алексей Раевский wrote:
> Hi, dear developers!
> I want to ask you abou dynamics in implicit solvent. I have a complex of
> animal protein - dimer/trimer. After modeling by homology I have built
> another one from the plant organism. Dimer/trimer was constructed with
> superposition method. The question is - can I use imlicit solvent model to
> optimize and relax this complex? Is it real and where I can find suitable
> parameters of mdp?
Infinite cutoffs with a nonperiodic unit cell are generally advisable for
running implicit solvent calculations. They don't parallelize well due to a bug
that I believe is still being fixed, so you can only run on 1-2 processors in
implicit solvent. Performance for large systems actually scales better in
explicit solvent, especially if you use GPU acceleration.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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