Hello everyone,
After running MD¡¡I want to pick out some water molecuar within a certain distance of a given molecular.
There is a watershell option in ptraj that can count the number of waters within a certain distance of the given molecular. But it cannot tell which exact waters are they. so do you know any options or ways to get those waters for a .mdcrd file.
Thanks so much for your kind help
Best wishes
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 Fax: 0411-84675584
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†Ûiÿ÷'™¨¥É¨h¡Ê&
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Received on Tue Apr 13 2010 - 00:00:03 PDT
