[gmx-users] local pressure calcuation for Gromacs-4.5
Justin A. Lemkul
jalemkul at vt.edu
Fri Jun 10 01:10:35 CEST 2011
Amit Choubey wrote:
> Thanks Justin, I tried to install the recent git version but the
> configure file is missing. How should I install this version ?
>
Run the bootstrap script. It generates the configure script.
-Justin
>
> On Thu, Jun 9, 2011 at 12:45 PM, Justin A. Lemkul <jalemkul at vt.edu
> <mailto:jalemkul at vt.edu>> wrote:
>
>
>
> Amit Choubey wrote:
>
> Dear all,
>
> I saw an unanswered post at
> http://lists.gromacs.org/pipermail/gmx-users/2011-January/058063.html
>
> It is about calculating local pressure in v 4.5 when using
> CHARMM FF. Could someone give me some pointers about this?
>
>
> I don't know what the development status of version 4.5 is, but you
> can access it at:
>
> http://repo.or.cz/w/gromacs.git/shortlog/refs/heads/release-4-5-localpressure
>
> It hasn't been merged with release-4-5-patches in some time, so many
> resolved bugs won't be fixed.
>
> -Justin
>
> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
> <tel:%28540%29%20231-9080>
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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