AMBER: AMBER frcmod+off input vs. prep input

From: K. Yarem <>
Date: Tue, 7 Jun 2005 09:57:19 -0700 (PDT)

Unable to find this information in the archives or
amber8.pdf (and I apologize if the information is
there, somewhere):

WHAT I'M DOING: Importing .mol2 files into xleap,
editing atom names, types, charges, then saving .off
files... as well as obtaining new .frcmod files by
manually editing existing .frcmod files. (Parmchk was
not as successful in identifying previously unknown
relationships of atom types as the saveamberparm
command in xleap was.)

MY QUESTION: Is there a practical difference between
the use of files and the use of a prep
input file to introduce novel nucleotide parameters to
xleap? Both methods appear to be equivalent. Is one
method of introducing parameters to xleap preferable
for the current (and future) versions of the program?

Thanks so much!

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Received on Tue Jun 07 2005 - 18:53:01 PDT
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