[gmx-users] vacuum right but melt collapse

kitty ji jiqing at iccas.ac.cn
Tue Mar 6 06:50:19 CET 2007

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.

Ji Qing
Institute of Chemistry, Chinese Academy of Sciences
Tel: 0086-10-62562894  ,82618423
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