On 10/10/12 11:27 PM, Elie M wrote:
Understandable. I meant the content of the .n2t file itself ; will it contain
the same info as the OPLSAA with just changes in values according to the CHARMM
field?
Yes. File formats are always the same.
-Justin
Thank you
Elie
Date: Wed, 10 Oct 2012 23:13:34 -0400
From: jalem...@vt.edu
To: gmx-users@gromacs.org
Subject: Re: [gmx-users] .n2t file for the CHARMM forcefield
On 10/10/12 11:11 PM, Elie M wrote:
Ok. This means that I have to form the .n2t file for the CHARMM field as it is
required by x2top. For the OPLSAA field the format was:
"C opls_157 0.000 12.011 4 H 0.108 H 0.108 H 0.108 C 0.150C
opls_158 0.000 12.011 4 H 0.108 H 0.108 C 0.150 C
0.150............"
How does this become in CHARMM? Shall we keep the atom names and change the
oplsaa into atom types like CE1, CD,.....and keep the rest fixed?
The charges will be different and perhaps the bond lengths will be different.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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