Hello,
I found a script to do a relaxed potential energy surface scan on
http://archive.ambermd.org/201002/0249.html, by Jason Swails.
However, only only want to relax 6 atoms out of 30, because the tleap file
I used loaded the PDB with incorrect bond lengths. I only have to do this
minimization once before running the PES, then I can modify his
minimization script to do a single point energy calculation. Gaussian has
something close called Opt(ReadFreeze).
How can I only minimize certain atoms from the starting PDB?
Thanks for your time,
-Dave
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Received on Tue Nov 15 2011 - 07:00:03 PST
