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

[van Bemmelen]

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.