[gmx-developers] atommass.dat

David van der Spoel spoel at xray.bmc.uu.se
Tue Jun 17 14:55:29 CEST 2003


I was looking at the file atommass.dat. It seems that these masses are
forecfield dependent, since they have e.g. aliphatic atoms with mass 15
(i.e. a CH3) group. I don't  know the history of this but it is not very
nice... Do we need to make this force field dependent (that means have
different files for each ff)? But then how do we know from a gro or pdb
file which forcefield it belongs to?

Groeten, David.
Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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