[gmx-users] energy terms in following runs
feenstra at chem.vu.nl
Wed Feb 19 16:01:19 CET 2003
David van der Spoel wrote:
> On Wed, 2003-02-19 at 14:42, Ester Chiessi wrote:
> > Thanks for your answer.
> > I verified ( with g_energy ) that there are small differences ( ranging from
> > about 0.3 to 1 percent ) in every energy terms, except Coulomb(1-4).
> > The bond term is different, too; I'm using SHAKE to fix distances only for
> > hydrogen atoms.
> Are you using xtc? In that case energies will be different due to
> roundoff in the coordinates. Otherwise you should doublecheck that
> unconstrained start is on (in md.log)
> and that you are not generating velocities (but tpbconv does not do
Also, tpbconv won't read xtc...
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| | "Check Your Input" (D. Van Der Spoel) |
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