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