topology files

From: a-yermakova_at_northwestern.edu
Date: Wed Jul 26 2006 - 12:54:21 CDT

Next message: pedro mansilla: "Equilibration problem"
Previous message: Peter Freddolino: "Re: simulation crashing with nan"
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

('binary' encoding is not supported, stored as-is) Dear all,

I'm trying to use psfgen for generating structures of pdb files from Protein Data Bank, and the
following components always turn out unparametrized:

alpha-D-mannose (MAN)
N-acetyl-D-glucoseamine (NAG)
fucose (FUC)

Does someone have topology files I could use for these components so that they are parametrized? If
not, is it possible to create a topology for them without doing quantum mechanics calculations?

Thank you!!
Anya

Next message: pedro mansilla: "Equilibration problem"
Previous message: Peter Freddolino: "Re: simulation crashing with nan"
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:43:52 CST