Hello everyone,
I am using mm_pbsa.pl to calculate the binding free energy between the ligand and protein. But the given temperature of mm_pbsa.pl is 300K while my simulation temperature is 310K, is it ok to use 300K to calculate? If not, how to change temperature in the input script? Cause there is no such option so far as I know.
Thanks ahead for your kind help
Xueqin
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Pang Xueqin
State Key Laboratory of Molecular Reaction Dynamics
Dalian Institute of Chemical Physics
Chinese Academy of Sciences.
Tel: 0411-84379352
Mobile: 15840973721
Fax: 0411-84675584
E-mail: pxq.dicp.ac.cn
http://english.dicp.cas.cn/
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Received on Tue Aug 10 2010 - 18:30:07 PDT
