[gmx-users] Naming of hydrogens

David van der Spoel spoel at xray.bmc.uu.se
Wed Jul 17 04:32:16 CEST 2002


Has anyone ever checked the naming of hydrogen atoms in gromacs, in
particular in the all-atom force fields? 

It could well be that naming of many of the hydrogens is wrong, although
that won't affect your results, it can be inconvenient when comparing to
experimental data from distance restraints.
Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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