Hello everyone,
I want to calculate the gas phase energies of two parts from the same protein with amber.
But when doing this using pbsa (setting MM=1 only ), I get the error report£º SURFTEN / SURFOFF values are not consistent across *.all.out files
Besides£¬pbsa require the *.prmtop of com_ lig_ and rec_, so I will have to make the *prmtop of the two parts and leap will end two extra atoms in both ends of the loaded pdb which makes it different with the traj file.
So do anyone know how to do this calculation in amber?
Thanks very much 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 Mon Sep 20 2010 - 08:00:10 PDT
