[gmx-users] Pdb file

[Mark Abraham]

Exactly. Gaseous LJ systems above a certain density will have a positive PE.

Mark

On Wed, Aug 12, 2015 at 9:23 PM sujithkakkat . <sujithks58 at gmail.com> wrote:

> Hello,
>
>  I guess it is not unusual for gaseous systems to have positive energy. I
> hope that the Fmax criteria is satisfied.
>
> Sujith.
>
> On Wed, Aug 12, 2015 at 10:30 AM, Sunil Ghimire <ghimiresunil48 at gmail.com>
> wrote:
>
> > I mean potential energy of system (1600 argon atoms) is positive after
> > energy mininization .
> > On 12 Aug 2015 16:58, "Vitaly V. Chaban" <vvchaban at gmail.com> wrote:
> >
> > > L_BFGS
> > >
> > >
> > >
> > >
> > > On Tue, Aug 11, 2015 at 11:37 PM, Sunil Ghimire
> > > <ghimiresunil48 at gmail.com> wrote:
> > > > I created the pdb file by genconf but the system was not minimized, i
> > got
> > > > positive potential energy. What may be the problem?
> > > > On 11 Aug 2015 19:38, "Mark Abraham" <mark.j.abraham at gmail.com>
> wrote:
> > > >
> > > >> Hi,
> > > >>
> > > >> gmx genconf on a small box with a single argon is a useful starting
> > > point.
> > > >>
> > > >> Mark
> > > >>
> > > >> On Tue, Aug 11, 2015 at 3:16 PM Sunil Ghimire <
> > ghimiresunil48 at gmail.com
> > > >
> > > >> wrote:
> > > >>
> > > >> > How can  i create the .pdb file for 1600 atoms of argon ?
> > > >> > --
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