Dear Sir,<br><br>when i am doing energy minimization (grompp), i found following error<br><br>
CMD : grompp -f em.mdp -c proteinGR_b4ion.gro -p proteinGR.top -o proteinGR_b4ion.tpr<br><br>WARNING 1 [file em.mdp, line unknown]:<br>  Unknown or double left-hand &#39;coulomtype&#39; in parameter file<br><br><br>checking input for internal consistency...<br>
processing topology...<br>Opening library file /usr/share/gromacs/top/ffgmx.itp<br>Opening library file /usr/share/gromacs/top/ffgmxnb.itp<br>Opening library file /usr/share/gromacs/top/ffgmxbon.itp<br>Opening library file /usr/share/gromacs/top/ff_dum.itp<br>
Generated 1284 of the 1485 non-bonded parameter combinations<br><br>-------------------------------------------------------<br>Program grompp, VERSION 4.0.7<br>Source code file: ../../../../src/kernel/toppush.c, line: 947<br>
<br>Fatal error:<br>Atomtype NR not found<br>-------------------------------------------------------<br><br>The parameter file contains,<br><br>title     =  GR-substrate
<br>cpp                 =  cpp
<br>define              =  -DFLEX_SPC
<br>constraints         =  none
<br>integrator          =  steep
<br>dt                  =  0.002    ; ps !
<br>nsteps              =  100
<br>nstlist             =  10
<br>ns_type             =  grid
<br>rlist               =  1.0
<br>coulomtype        =  PME ; Use particle-mesh ewald
<br>rcoulomb            =  1.0
<br>rvdw                =  1.0
<br>fourierspacing        =  0.12
<br>fourier_nx        =  0
<br>fourier_ny        =  0
<br>fourier_nz        =  0
<br>pme_order        =  4
<br>ewald_rtol        =  1e-5
<br>optimize_fft        =  yes
<br>;
<br>;       Energy minimizing stuff
<br>;
<br>emtol               =  1000.0
<br>emstep              =  0.01<br><br>I could not understand what i did mistake, and where the problem was?<br><br>PLease help me to solve this error<br><br><br>Thank you<br><br>