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From: George Patargias <gpat@bi...> - 2013-04-30 16:03:46
|
Dear Dr Baker I have made a parameter file that contains AMBER99, charges, radii, and epsilon values (based on the AMBER.DAT from pdb2pqr dir and the param99.dat from AMBER FF) and it looks like this ALA N -0.415700 1.8240 0.1700 N ALA H 0.271900 0.6000 0.0157 H ALA CA 0.033700 1.9080 0.1094 CT ALA HA 0.082300 1.3870 0.0157 H1 Is it viable to use these parameters to perform a calculation of the apolar part of the solvation energy of a protein complex (using the APOLAR input section)? Thanks. George Dr. George Patargias Postdoctoral Researcher Biomedical Research Foundation Academy of Athens 4, Soranou Ephessiou 115 27 Athens Greece Office: +302106597568 |