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Amber problem-2:vlimit exceeded
发布时间:2019-06-20

If vilimit exceeded, 


1. 1000 steps MM without SHAKE,

2. 20000 steps MD (10 ps) without SHAKE

3. anealing, using bigger tautp 

      e.g. &wt trpe='TAUTP',istep=0,istep2=8000,value1=0.6 (it is 0.2 before),value2=0.6, &end

4. with small dt, e.g. 0.0005