[gmx-users] supervised MD in Gromacs?
mailmd2011 at gmail.com
Tue Dec 8 14:31:33 CET 2015
Thanks a lot for comments.
May I ask what kind of Gromacs utilities should be involved? For sure,
Gromacs definitely could do this so called "supervised MD", since one of
the work was claimed done in Gromacs.....
On 12/08/2015 01:45 PM, Vitaly V. Chaban wrote:
> The only thing you need is to arrange the existing gromacs utilities into a
> script. Python, Perl, Bash languages do this very well.
> P.S. It is not very honest of the algorithm authors to call it
> *unconstrained* while they simply disregard motions that they do not like.
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