[gmx-users] energy terms in following runs

[Anton Feenstra]

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
> this).

Also, tpbconv won't read xtc...

-- 
Groetjes,

Anton
 _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
|             | "Check Your Input" (D. Van Der Spoel)                 |
|_____________|_______________________________________________________|