[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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