Re: [AMBER] calculation of cavity water

From: Kenneth Huang <khuang8.student.gsu.edu>
Date: Fri, 4 May 2018 20:15:16 +0000

Hi,


You might want to check out a combination of the watershell and closest commands in cpptraj.


Best,


Kenneth


________________________________
From: Tousif Hossen <tousif.hossen.iitg.ernet.in>
Sent: Friday, May 4, 2018 7:11 AM
To: amber.ambermd.org
Subject: [AMBER] calculation of cavity water


Hi AMBER community,
                  Currently I am working on host-guest system with
beta-cyclodextrin. I want to calculate the number of
water molecules inside cavity in presence of guest and
also in absence. However, I am not getting any idea how
to calculate this? please help me and suggest some idea.
Thank you in advance. 

--
Tousif Hossen
Research Scholar
Department of Chemistry
IIT GUWAHATI
INDIA
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Received on Fri May 04 2018 - 13:30:03 PDT
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