[gmx-users] transfer free energy

Ilya Chorny ichorny at maxwell.compbio.ucsf.edu
Sat Sep 6 01:08:01 CEST 2003

Hello I am attempting to calculate the solvation free energy of Ar in
H2O. I want to do an FEP calculation. For my first calulation of want to
calculte the deltaA between Argon and LJ1 which I define as an at atom
with a sigma 1 angstrom smaller then argon. I added LJ1 to
ffoplsaanb.itp and to the .atp and .rtp files but when I run Grompp it
tells me that it can not find LJ1. What am i doing wrong.


Ilya Chorny Ph.D.         Department of Pharmaceutical Chemistry
Postdoctoral Researcher   University of California-San Francisco
phone: (408)-887-8496     Genentech Hall 600 16th St Box 2240
fax: (415)502-1411        San Francisco, Ca, 94107
            email: ichorny at maxwell.ucsc.edu

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