Dear Sir,
I make this restraint file using cpptraj. Is there any alternative way of
writing it or It is not possible to run in cuda?
On Mon, Mar 19, 2018 at 12:22 AM, David A Case <david.case.rutgers.edu>
wrote:
> On Thu, Mar 15, 2018, Rajarshi Roy wrote:
> >
> > I am trying do an umbrella sampling of nucleic acid. One of my restraint
> > co-ordinate is cpd angle (pseudo- dihedral angle ), for that I need to
> > restraint center of mass of four group of atoms. I am little bit confuse
> > how to choose the iat value. In the manual I found that it should be
> > negative, but it is not running in cuda. Here is my restraint file,
>
> I'm pretty sure pmemd.cuda only supports COM distance restraints, and
> not the corresponding angle or dihedral restraints.
>
> Hence the "igr3" and "igr4" namelist values are not legal ones.
>
> [Please, someone correct me if I'm wrong, or out of date here!]
>
> ....dac
>
>
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--
with regards
Rajarshi Roy
PhD Research Scholar
Biosciences and Biomedical Engineering
Indian Institute of Technology, Indore
India
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Received on Mon Mar 19 2018 - 04:00:01 PDT
