[gmx-users] endcapping

[David van der Spoel]

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
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