On 12/4/13 11:48 AM, Steven Neumann wrote:
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?


Have you tried it? Are you getting some problem? IIRC the atom column requires a string (name), not an integer. That's what the atom number column is for.

-Justin

--
==================================================

Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalem...@outerbanks.umaryland.edu | (410) 706-7441

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