[gmx-users] finding Dihedrals with x2top
Ali Shomali
ali.shomali111 at gmail.com
Sun Aug 27 14:00:56 CEST 2017
Dear Justin and all GROMACS users
I've faced a confusing problem in gromacs. when I'm using this instruction:
http://chembytes.wikidot.com/grocnt
for modeling a nanotube in my bilayer system. I found that the dihedral
number which gromacs reports doesn't match the final dihdral number from
VMD or my own Code. but the " before cleaning " number is fine:
Before cleaning: 2900 pairs
Before cleaning: 2900 dihedrals
There are 760 proper dihedrals, 0 impropers, 1480 angles
2180 pairs, 760 bonds and 520 atoms
so why GROMACS is deleting some dihedrlas?
if anyone can give me an advice I will be so thankful
Ali
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