[AMBER] how to pick certain water molecular from a .mdcrd

From: pxq <pangxueqintea.yahoo.com.cn>
Date: Tue, 13 Apr 2010 14:35:08 +0800

Hello everyone,

      After running MDI 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


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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Received on Tue Apr 13 2010 - 00:00:03 PDT
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