Hi, all
I am a freshman in MD. As far as I know the resulting potential energy ( "EPtot" in out file ) was that of the whole system
rather than the protein if ran a MD of protien in explicit water. So I wonder to know how
to extract the potential energy of the protein itself. Could anybody give some suggestions?
PS: my exercise is mutate some key residues in a protein, and then analyse the potentail energy difference caused by mutation.
If the EPtot is the potential energy of system, according to my understanding, the the difference of which will be less accurately than direct
difference between the protein and its mutator, isn't it?
Thanks for your help!
Best Wishes
Paul
_________________________________________________________________
用手机MSN聊天写邮件看空间，无限沟通，分享精彩！
http://mobile.msn.com.cn/
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Sun Aug 03 2008 - 06:07:26 PDT
