On 16/05/2011 4:26 PM, rashi parihar wrote:
HI all..
I am doing npt of protein-ligand complex. Now in that error is
coming"Pressure scaling more than 1%". How can I overcome this problem?
IIRC that's a warning, not an error. You simulation system was far
enough from its equilibrium size that it is making big changes in
volume. This might cause instability and crashes. You should probably
either pick a better size to start with, or decrease the simulation time
step to reduce integration errors while equilibrating - and avoid the
warning by not changing size by as much in each time step.
Mark
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
