[gmx-users] atom name - topology
Steven Neumann
s.neumann08 at gmail.com
Wed Dec 4 17:48:58 CET 2013
Dear Gmx Users,
My molecule contains 2516 atoms made of 5 type of beads: BAS, POL, NON,
ACI, GLY and I want to create a topology. Is it possible to make one
residue of one [ moleculetype ] with this number of atoms so that:
[ moleculetype ]
; Name nrexcl
MOL 3
[ atoms ]
; nr type resnr residue atom cgnr charge mass
typeB chargeB massB
; residue 1 1N rtp 1N q 0.0
1 BAS 1 1N 1 1 0 133.208
2 POL 1 1N 2 2 0 87.08
3 NON 1 1N 3 3 0 147.172
4 BAS 1 1N 4 4 0 157.204
5 POL 1 1N 5 5 0 87.08
...
2500 POL 1 1N 2500 5 0 87.08
Can atom column contain number from 1 to 2500?
Please, advise.
Steven
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