Hi folks,
I've been wondering about this for a while. Obviously for NMR the
protons are important. So when folks are using PRODRG as Charles
suggested and just getting the heavy atoms in CNS format, what
techniques are people using to add all the rest of the hydrogens,
before cutting pasting them into the global top and par files?
Specifically all the extra angles, non-bondeds and impropers?
cheers,
Martin
From: [email protected]
The standard script eginput/gb1_rdc/anneal.py should work fine, with a
caveat: for small molecules you have to determine and input topology
and
parameter information. You mmight look at
http://davapc1.bioch.dundee.ac.uk/programs/prodrg/
for this purpose.
best regards--
Charles
_____________________________________________________
Dr. Martin Stoermer
Senior Research Officer
INSTITUTE FOR MOLECULAR BIOSCIENCE
University of Queensland 4072 AUSTRALIA
Phone: +61-7-3346 2991 Fax: +61-7-3346 2101
Email:[email protected]
http://www.imb.uq.edu.au
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