[gmx-users] endcapping

David van der Spoel spoel at xray.bmc.uu.se
Wed Feb 20 14:38:09 CET 2002

On Wed, 20 Feb 2002, Anton Feenstra wrote:

>w.j.schravendijk at students.pharm.uu.nl wrote:
>> (1) The amide isn't completely planar (which it should be)
>> CA <-> C <-> NH2 lie in the same plane, but the O is flipped 30 degrees.
>> This is not a very big problem, but is there something I could do about
>> it?
I fixed it in the database files and it will be in the imminent 3.1 
release. In principle you have to add one or two improper dihedrals.

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

More information about the gromacs.org_gmx-users mailing list