[gmx-users] improper dihedral description in ARG topology

F.Hao at chem.rug.nl F.Hao at chem.rug.nl
Thu May 13 17:13:37 CEST 2004

Hi, all:
    In ffG43a*.rtp files, ARG has several improper dihedrals defined.
Two of them are :    NE    CD    CZ    HE    gi_1
                     CZ   NH1   NH2    NE    gi_1
When I generate topology file for ARG, I noticed that these two improper 
dihedrals were given in sequence as:
		     NE    CD    CZ    HE    gi_1 
		     NE   NH2   NH1    CZ    gi_1
So the first were given in the same order as in the rtp file but 
the second is on the contrary. Although this would not change the 
dihedrals, I am curious about why the way to output the improper 
dihedrals are different here. Any hint will be sincerely appreciated. 

Best regards

Yours sincerely

Hao Fan :-)

Drs. Hao Fan                            email F.Hao at chem.rug.nl
Lab. of Biophysical Chemistry
University of Groningen
Nijenborgh 4                            9747 AG GRONINGEN
The Netherlands

Please don't call me on Friday due to the group meeting.

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