[gmx-users] conformational entropy

[Daniel Margul]

Hi Yao,

Use g_covar to build a covariance matrix,  followed by g_anaeig with the
flag -entropy.

Daniel

On Mon, Dec 8, 2014 at 2:07 PM, xy21hb <xy21hb at 163.com> wrote:

> Dear all,
>
> I would like to calculate the conformational entropy for a small peptide,
> perhaps based on quasi-harmonic approximation,
> it there any general instruction on how to do this?
>
> Thanks,
>
> Yao
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>