[gmx-users] Strange dgdl-value together with lincs

Berk Hess gmx3 at hotmail.com
Wed Feb 20 09:36:47 CET 2008

If I recall correctly, Maik also tried the CVS version.

This bug only has an effect on the PME mesh part.
The effect of this bug is much smaller than 10 kJ/mol.


> Subject: RE: [gmx-users] Strange dgdl-value together with lincs
> Date: Wed, 20 Feb 2008 08:14:09 +0100
> From: J.J.M.vanBemmelen at student.TUDelft.NL
> To: gmx-users at gromacs.org
> Maik,
> This is just a hunch, but since you're turning charges on (instead of
> off) in the third step, maybe this is also a case of bug 175
> (http://bugzilla.gromacs.org/show_bug.cgi?id=175). That is, if you're
> using PME for electrostatics.
> This bug has been fixed for the CVS version. Another "fix" would be to
> do all steps in the reverse direction.
> Greetz,
> Jeroen
> >Unluckily, both numbers deviate by roughly 10 kJ. I have the 
> >feeling, that hydrogen bonding could play a role, but 
> >intuitively, I'd say it shouldn't differ in the free energy of both.
> >
> >Thanks again for the help
> >
> >Maik Goette, Dipl. Biol.
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

Express yourself instantly with MSN Messenger! Download today it's FREE!

More information about the gromacs.org_gmx-users mailing list