[gmx-users] Atomtype 'C' not found!
Raghunadha Reddy Burri
braghuna at hgmp.mrc.ac.uk
Mon Mar 29 11:00:01 CEST 2004
Dear GMX users,
While I am using my peptide in Urea+h2o, I got fatal error please help me to
overcome this error.
> grompp -f em.mdp -c dpep_b4em.gro -p dpep.top -o dpep_em.tpr
.
.
.
Warning: as of GMX v 2.0 unit of compressibility is truly 1/bar
checking input for internal consistency...
calling /lib/cpp...
processing topology...
Generated 241860 of the 241860 non-bonded parameter combinations
Generating 1-4 interactions: fudge = 0.5
Generated 241860 of the 241860 1-4 parameter combinations
Cleaning up temporary file gromppgkQJ7e
Fatal error: Atomtype 'C' not found!
My topology file last few lines (dpep.top )
; Include Position restraint file
#ifdef POSRES
#include "posre.itp"
#endif
; Include water topology
#include "urea.itp"
#include "spc.itp"
#ifdef POSRES_WATER
; Position restraint for each water oxygen
[ position_restraints ]
; i funct fcx fcy fcz
1 1 1000 1000 1000
#endif
[ system ]
; Name
DPEP in water
[ molecules ]
; Compound #mols
Protein 1
Urea 1
SOL 2985
Thanx for your time and consideration, any help will be really appreciated.
RB
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