[gmx-users] Atoms in the .top are not numbered consecutively from 1
Jennifer Vo
quyviolet at gmail.com
Fri Jan 23 17:13:48 CET 2015
Dear All,
I have got this error after running grompp
Fatal error:
Atoms in the .top are not numbered consecutively from 1 (rather, atomnr =
4, while at->nr = 2)
My topology file is
; Include forcefield parameters
#include "gromos54a7.ff/forcefield.itp"
; Include ligand topology
#include "nap_uniatom.itp"
; Include water topology
#include "gromos54a7.ff/spc.itp"
; Position restraint for each water oxygen
[ position_restraints ]
; i funct fcx fcy fcz
1 1 1000 1000 1000
#endif
[ system ]
; Name
NAP in water
[ molecules ]
; Compound #mols
NAP 1
SOL 2654
The I checked the file "nap_uniatom.itp" and it start from Atom 1,
NAP
8026
1NAP O3X 1 2.599 2.617 1.841
1NAP HOP3 2 2.518 2.642 1.886
1NAP P2B 3 2.654 2.469 1.866
1NAP O1X 4 2.628 2.363 1.772
1NAP O2B 5 2.580 2.447 2.009
1NAP O2X 6 2.802 2.504 1.908
1NAP HOP2 7 2.817 2.591 1.946
Could you please tell me where is the problem from and a possible solution?
Many thanks in advance.
Regards,
Jennifer
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