Hi
I used rdparm to check my molecule.
parminfo gives me this
NTOTAT is 2244 (total number of atoms)
NTYPES is 8 (number of atom types)
NBONH is 1248 (number of bonds w/ hydrogen)
NBONA is 995 (number of bonds w/out hydrogen)
NTHETH is 2930 (number of angles w/ hydrogen)
NTHETA is 1180 (number of angles w/out hydrogen)
NPHIH is 4728 (number of dihedrals w/ hydrogen)
NPHIA is 1377 (number of dihedrals w/out hydrogen)
NEXT is 12142 (number of excluded atoms)
NTOTRS is 121 (number of residues)
MBONA is 995 (NBONA + number of constriant bonds)
MTHETS is 1180 (NTHETA + number of constraint angles)
MPHIA is 1377 (NPHIA + number of constraint dihedrals)
MUMBND is 13 (number of unique bond types)
MUMANG is 28 (number of unique angle types)
MPTRA is 7 (number of unique dihedral types)
NATYP is 10 (# of ``atoms'' defined in parm topo)
NHB is 0 (# of type of h-bond pair interactions)
IFBOX is 0 (== 1 IF periodic box info)
NMXRS is 76 (number of atoms in largest residue)
IFCAP is 0 (== 1 IF cap option was used in edit)
IFPERT is 0 (== 1 IF perturbation info, else 0)
My macromelcule parameters were created with antechamber.
Two points seem strange here:
1) the (number of atom types) rdparm says it is 8 although i know that there are
10!
2) NHB is 0 , does this mean that there are no H bond parameters available
for the molecule?
I am really confused, please help me if you have any comments on this.
regards
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Aug 02 2010 - 16:30:03 PDT
