Thank you Bill Ross, David A. Case and Kellon Belfon for replying.
I am using the AMBER18 version as of now, but will soon request my
institute authorities to update it to the latest version. Thank you for the
update on nmropt.
Regards,
Akshay.
On Wed, Sep 2, 2020 at 7:58 PM Kellon Belfon <kellonbelfon.gmail.com> wrote:
> Hi Akshay,
>
> Which version of Amber are you using?
>
> Amber20 should support nrmopt=1 for CoM angle and torsion for pmemd and
> pmemd.cuda.
>
> On Wed, Sep 2, 2020, 9:10 AM David A Case <david.case.rutgers.edu> wrote:
>
> > On Wed, Sep 02, 2020, Akshay Prabhakant wrote:
> >
> > >since I found out that there is no support for PLUMED in pmemd,
> >
> > This should not be true (at least, any more). If you are using Amber20,
> be
> > sure to apply all updates, since very recent ones update sander and pmemd
> > to
> > the new plumed API. Older versions of Amber should also work, but it may
> > be
> > trickier to get going.
> >
> > Beyond that, check out section 23.4.2, which describes the COM_TORSION
> > collective variables.
> >
> > ....good luck....dac
> >
> >
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> >
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Received on Thu Sep 03 2020 - 11:00:02 PDT
