I would like to carry out simulations with amber8 (I have also 9 and
10 but for some reasons I have to stick to 8) on myoglobin ligated to
carbon monoxide. I have seen on the archive indications as to
old-fashioned parameter. I would appreciate very much being informed
about recent parameters for VDW and electrostatics (for bonds and
angles, good values are in the literature).
I must add that I am familiar with getting .prepin and .frcmod files
with antechamber. Never did without that, which can't be used with
heme. As to calculating VDW and electrostatics parameters by myself, I
don't have Gaussian. My tools for quantum chemistry are Gamess US and
ORCA only. This is why I have not approached R.E.D yet.
Thanks
francesco pietra
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Received on Tue Feb 02 2010 - 11:00:02 PST
