Hi all. I need your explanation. I have finished my work at the moment and
sent my results to my chief. Then he had a conversation with J.Stewart
*concerning
parametrization of a ligand... He told I had to use solvated molecule to
calculate partial charge with AM1-BCC? Is it real? I burried my molecule
into the water box in hyperchem. then added hydrogens and minimised all to
built more equilibrated system. then i tried to calculate my charges. MOE
mopac doesn't offer such abilitys... antecahamber from ambertools tools
too. The error is "too much atoms to calculate" i can calculate only less
then 60 heavy atoms ... in the case of antechamber I can't do anything. In
MOE I can calculate this charges while selecting calculation of "only
selected atoms" (as example all ligand atoms) thus water molecules are not
included in the operation. The result of mopac operation in vacuo and in
solvent are not very different.*
--
****
*
Nemo me impune lacessit*
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Received on Mon Nov 28 2011 - 02:30:03 PST
