[AMBER] cpptraj GIST

From: Gabriel Jara <gabriel.fcq.unc.ar.gmail.com>
Date: Fri, 26 May 2017 14:49:54 -0300

Dear all,

I would like to perform solvent calculations over a peptide solvated by
chloroform. I red amber manual and there is a tool called GIST for
analyzing the structure and thermodynamics of solvent in the vicinity of a
solute molecule. Also, in the manual is specified that "The current
implementation works for only water, but the method can be generalized to
other solvents whose molecules are rigid like water, such as chloroform or
sulfoxide (DMSO)." The tutorial specifies that the implementation is for
water models only. However, my question is possible to apply that
generalization to analyze chloroform structure and thermodynamics?

Thanks in advance.


Dr. Gabriel E. Jara
Instituto de Química / UNICAMP
Rua Josué de Castro s/n
Cidade Universitária "Zeferino Vaz", Barão Geraldo
13083-861 Campinas, São Paulo, Brasil
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Received on Fri May 26 2017 - 11:00:03 PDT
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