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