[gmx-users] Diferences!

[Henrik Rundgren]

Hello,
I just want to point out a difference that i noticed between 3.2 and 3.1.4..

I tried to continue an simulation that was started with 3.1.4 with 
version 3.2.1..
and it crashed...
What I had to do was to decrease the time step to 1 fs... (this is using 
FF OPLS) from 2 fs when using 3.1.4.
Other than that, all is exact the same!!!
Any ideas....?
sincerely,
henrik

input:

integrator               = md
dt                       = 0.001
coulombtype              = PME
DispCorr                 = no
pme_order                = 4
ewald_rtol               = 1e-05
ewald_geometry           = 3d
tcoupl                   = nose-hoover
Pcoupl                   = no
annealing                = no
constraints              = none



-- 
_________________________________________________________________
Henrik Rundgren
Division of Physical Chemistry
Arrhenius Laboratory
Stockholm University
S-106 91 Stockholm
Sweden

E-mail:    Henrik at physc.su.se
Telephone: +46-(0)8-16 12 63
Fax:       +46-(0)8-15 21 87
Website:   www.fos.su.se/~henrik
_________________________________________________________________