[gmx-users] how to keep the simulation box during simulation

Xavier Periole x.periole at chem.rug.nl
Tue Dec 16 16:20:01 CET 2003

You are using

rlist                =  1.3
coulombtype     =  PME
rcoulomb             =  1.3
rvdw                 =   1.3

That is a very strange set up !!! In general when PME is used
you don't want it real space to be that large. 1.0 seem to sufficient.

for your pressure you put compressibility o.o on the z axes !! That is
really what you want ?


More information about the gromacs.org_gmx-users mailing list