[gmx-users] vacuum right but melt collapse

[kitty ji]

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.


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