Dear Prof. Duan and Prof. Ross,
To dear Prof. Duan,
Thanks for your kindness and paticence to help me disscuss the
problem. I indeed learn more from you! I will spare more time to study
the stat-mech. Appreciated to your direction.
To Prof. Ross,
After the switch to NPT, the volme slow down quickly and soon reached
the equilibration. It is normal.
About you word " I apply restraints during the usual volume
shrinkage",, do you mean that during the NPT, II should apply
restraints after the NVT for some simulation time and the continue
the NPT without restraints?
The volume change as a function of time is attached. It seems normal.
Best regards!
shulin
--
Shulin Zhuang
Chemistry Department
Zhejiang University PRC
shulin.zhuang.gmail.com
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sat May 28 2005 - 22:53:01 PDT
