[gmx-users] grompp problem

leila_ayadi at lineone.net leila_ayadi at lineone.net
Sun Jul 2 14:48:01 CEST 2006


 encountered the problem when running grompp:
Fatal error : number of coordinates in coordinate file <calsm.pdb,134637>
does not match topology  <cals.top,0>


the em.mdp file is as follows :
;
;  User spoel (236)
;  Wed Nov 3 17:12:44 1993
;  Input file
;


constraints = none
integrator = steep
nsteps = 100
;
;  Energy minimizing stuff
;
emtol = 2000
emstep = 0.01

nstcomm = 1
ns_type = grid
rlist = 1
rcoulomb = 1.0
rvdw = 1.0
Tcoupl = no
Pcoupl = no
gen_vel = no



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