pkmukher wrote:
Hi,
I am a new user of GROMCAS.I would like to estimate the
partial charges of my ligand using the ChelpG option of the
gaussian program. Could you kindly guide me as to how i
should carry out this calculation. If there are any online
tutorials one this could you kindly direct me to it. Any
other suggestions is also welcome. Thanking you in
anticipation.Prasenjit
Prasenjit Kumar Mukherjee
Graduate Student
Department of Medicinal Chemistry
School of Pharmacy
University of Mississippi
USA
Cell - 662 380 0146
Office - 662 915 1286
you should follow the guidelines given by your force field of choice,
that is find the papers and try to reproduce how the authors did this.
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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