[gmx-users] Re: gmx-users Digest, Vol 89, Issue 104

[ITHAYARAJA]

Dear Sir,

when i am doing energy minimization (grompp), i found following error

CMD : grompp -f em.mdp -c proteinGR_b4ion.gro -p proteinGR.top -o
proteinGR_b4ion.tpr

WARNING 1 [file em.mdp, line unknown]:
  Unknown or double left-hand 'coulomtype' in parameter file


checking input for internal consistency...
processing topology...
Opening library file /usr/share/gromacs/top/ffgmx.itp
Opening library file /usr/share/gromacs/top/ffgmxnb.itp
Opening library file /usr/share/gromacs/top/ffgmxbon.itp
Opening library file /usr/share/gromacs/top/ff_dum.itp
Generated 1284 of the 1485 non-bonded parameter combinations

-------------------------------------------------------
Program grompp, VERSION 4.0.7
Source code file: ../../../../src/kernel/toppush.c, line: 947

Fatal error:
Atomtype NR not found
-------------------------------------------------------

The parameter file contains,

title     =  GR-substrate
cpp                 =  cpp
define              =  -DFLEX_SPC
constraints         =  none
integrator          =  steep
dt                  =  0.002    ; ps !
nsteps              =  100
nstlist             =  10
ns_type             =  grid
rlist               =  1.0
coulomtype        =  PME ; Use particle-mesh ewald
rcoulomb            =  1.0
rvdw                =  1.0
fourierspacing        =  0.12
fourier_nx        =  0
fourier_ny        =  0
fourier_nz        =  0
pme_order        =  4
ewald_rtol        =  1e-5
optimize_fft        =  yes
;
;       Energy minimizing stuff
;
emtol               =  1000.0
emstep              =  0.01

I could not understand what i did mistake, and where the problem was?

PLease help me to solve this error


Thank you
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