On 2013-08-11 17:00, John Travers wrote:
Hi,
I am trying to use gromacs to do hessian calculations for some of the
structures along a trajectory. Do you know whether the normal mode analysis in
gromacs takes into account the periodic boundary condition when computing the
2nd derivative? Thanks!
Best
JT
Yes it does. The parallel version is broken, by the way, a fix is underway.
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
