kitty ji wrote: > Hi GMX user: > > A model for Poly(vinyl methyl ether) was built with OPLS force field ( > all H ). > > > > When the model was run alone (a single chain) in vacuum, anything goes ok. > > > > But with 45 chains box, the system will be collapse with a little bond > elongates abnormal whatever in NVT or NPT. > > > > The relax time of pressure and temperature were adjust but no helpful. > > > > How can I found some possible reason and then fix it ? Any advise will > be appreciated.
If an isolated molecule doesn't do anything strange, and two more more do, then you have a problem with inter-molecular interactions, i.e. the non-bonded ones. Try with just 2 chains to verify this... and look carefully at the atom types and the non-bonded parameters for them. Mark _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
