The question is, are the dihedral energies I get with pmemd (CPU version
12) correct or do I need pmemd CPU version 14?
On 28 April 2014 14:39, David A Case <case.biomaps.rutgers.edu> wrote:
> On Mon, Apr 28, 2014, Thomas Evangelidis wrote:
> >
> > Is it because I do not use the latest version of AMBER but AMBER 12
> > instead? I get the following error when I try to run it with with
> > pmemd.cuda Version 12.3:
> >
> > CUDA (GPU): Prmtop appears to contain modified off-diagonal elements for
> > VDW A coef.
> > GPU code does NOT support such force field modifications.
> > Found Aij = 787979.7920942737 expected
> > 479622.7030000000
> > i = 20 j = 1 Matrix element = 191
>
> Yes: you need to upgrade to Amber14 to use ff14ipq with pmemd.CUDA.
>
> ...dac
>
>
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--
======================================================================
Thomas Evangelidis
PhD student
University of Athens
Faculty of Pharmacy
Department of Pharmaceutical Chemistry
Panepistimioupoli-Zografou
157 71 Athens
GREECE
email: tevang.pharm.uoa.gr
tevang3.gmail.com
website: https://sites.google.com/site/thomasevangelidishomepage/
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Received on Mon Apr 28 2014 - 05:30:04 PDT
