Dear all,
I may miss something very basic here. Is there a water model for united-atom force field such as leaprc.ff03ua?
'HOH' or 'WAT' in the PDB file can not be read in by leap when 'source leaprc.ff03ua'.
I wonder how people include the crystal waters when using united atom force field in AMBER?
(I have to use united atom force field for the deoxy-state of my molecule as suggested in
............./amber/amber9_patch34/dat/contrib/heme/0README)
Regards,
Lee
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Received on Sun Oct 28 2007 - 06:07:24 PDT
