[AMBER] frcmod format file

From: Maria Osorios <maria.osorios.usach.cl>
Date: Tue, 9 Sep 2014 22:57:53 -0300


In Amber the angles, dihedral and bonds are described by two characters.
I need to define a structure using three characters per atom, for example:

C23 is the carbon twenty three

but if I want to define a bond, angle or dihedral with this carbon the
system show me an error of format, because is not possible to define an
atom with three characters.
Something link this is not possible:

Bond; C23-xx
Angle: C23-yy-zz
Dihedral: C23-xx-yy-zz

I need to know how can I define more than nine atoms (C9: two characters;
C10: three characters) and put this atoms in bonds, dihedral and angles in
the frcmod file.

Best regards
Maria Jose
AMBER mailing list
Received on Tue Sep 09 2014 - 19:00:02 PDT
Custom Search