[gmx-users] box size

Ilya Chorny ichorny at maxwell.compbio.ucsf.edu
Fri Oct 17 04:19:01 CEST 2003


I just built an ATP topology by just adding ATP to my ffoplsaa.rtp file.
I just listed the atoms and the bonding. How well does gromacs do at
picking the correct angle and dihedral terms if they are not specified.
More Specifically do the parameters gromacs chooses by default make any
sense and how do I see what they are?


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.ucsf.edu

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