> It is not very honest of the algorithm authors to call it *unconstrained* while they simply disregard motions that they do not like.
Thought exactly the same thing :) /J On Tue, Dec 8, 2015 at 1:45 PM, Vitaly V. Chaban <[email protected]> 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. > > > > > On Tue, Dec 8, 2015 at 8:01 AM, Albert <[email protected]> wrote: > > > Dear: > > > > I noticed that several paper successfully captured the process of ligand > > binding to a protein deep pocket in tens of ns time scale MD simulations > > without any biased. It is a really impressive an useful method. > > > > I am just wondering can we do this in Gromacs? > > > > Thanks a lot > > > > Albert > > -- > > 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 [email protected]. > > > -- > 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 [email protected]. > -- 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 [email protected].
