Hi All,
I have added uploaded a new version of TopolGen, version 1.1, to the Users'
Contributions section of the website. This program is written in Perl and is
designed to generate a topology for use with the OPLS-AA force field from an
all-atom PDB file.
Based on input from many users of the past few months, I think I have made some
real improvements. Most notable among these are primitive atom typing and
charge assignment. As always, the user is cautioned to check the topology and
validate these parameters. It is impossible to test all combinations of
parameters and validate them, so it is up to you to do so! Please consult the
README for all the new changes.
Please feel free to contact me on this list or privately if you have questions,
comments, suggestions, or you find a bug.
Enjoy!
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
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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