lj/charmm/coul/charmm problem with tip3p

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1

Dear LAMMPS user,

I have a problem with a simple CHARMM Tip3p water simulation. It was discussed before in the following thread http://lammps.sandia.gov/threads/msg08733.html but with no result.

When I start a simulation with the modified CHARMM Tip3p parameter and the pair_style lj/charmm/coul/charmm my water molecules are frozen. When I'm using instead a pair_style lj/cut/coul/cut everything is fine. Below I attached my input files.

Thanks in advance for help
Greetings Robert Mei�ner

therm-h2o.in (795 Bytes)

h2o.data (144 KB)

2

Does the problem go away w/out SHAKE? Does it
run stably w/out NVT? You will need to experiement with
your system. No one else is likely to do that for you.

Steve