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<DIV dir=ltr align=left><SPAN class=518564104-09042009><FONT face=Arial
color=#0000ff size=2>Well, as the error says, popc isn't defined in the index
file. <SPAN class=518564104-09042009><FONT face=Arial color=#0000ff
size=2>Seems grompp is looking for a popc entry in the index file, and can't
find it.</FONT></SPAN> So, I would hazard to say, you need to define
it.</FONT></SPAN></DIV>
<DIV dir=ltr align=left><SPAN class=518564104-09042009><FONT face=Arial
color=#0000ff size=2></FONT></SPAN> </DIV>
<DIV dir=ltr align=left><FONT size=2>Catch ya,<BR><BR>Dr. Dallas
Warren<BR>Department of Pharmaceutical Biology and Pharmacology<BR>Pharmacy and
Pharmaceutical Sciences, Monash University<BR>381 Royal Parade, Parkville VIC
3010<BR>dallas.warren@pharm.monash.edu.au<BR>+61 3 9903
9167<BR>---------------------------------<BR>When the only tool you own is a
hammer, every problem begins to resemble a nail.</FONT> </DIV>
<DIV><FONT face=Arial color=#0000ff size=2></FONT> </DIV><BR>
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<FONT face=Tahoma size=2><B>From:</B> gmx-users-bounces@gromacs.org
[mailto:gmx-users-bounces@gromacs.org] <B>On Behalf Of </B>Pawan
Kumar<BR><B>Sent:</B> Thursday, 9 April 2009 2:39 PM<BR><B>To:</B>
jalemkul@vt.edu; Discussion list for GROMACS users<BR><B>Subject:</B> Re:
[gmx-users] Membrane protein tutorial<BR></FONT><BR></DIV>
<DIV></DIV>Hello sir,<BR><BR>Thanks for such a explanatory tutorial.<BR>I am
stuck with one error now.<BR>I have protein, popc, sol and cl- in my
system.<BR>I have merged the sol and cl- using make_ndx.<BR>But when I run
grompp I get the error like this "popc not defined in the index file".<BR>The
grompp command : grompp -f pr.mdp -c box_em.pdb -p topol.top -o
box_pr.tpr<BR>Any suggestions please.<BR><B><BR>pr.mdp file
:</B><BR>title
= protein in popc
bilayer<BR>cpp
=
/usr/bin/cpp<BR>define
= -DPOSRES
-DPOSRES_LIPID<BR>constraints
= all-bonds<BR>constraint-algorithm=
Lincs<BR>integrator
=
md<BR>dt
= 0.002
<BR>nsteps
= 5000
<BR>nstcomm
=
1<BR>nstxout
=
50<BR>nstvout
=
1000<BR>nstfout
=
0<BR>nstlog
=
10<BR>nstenergy
=
10<BR>nstlist
=
10<BR>ns_type
=
grid<BR>rlist
= 1<BR>coulombtype
=
PME<BR>rcoulomb
=
1<BR>vdw-type
=
Cut-off<BR>rvdw
= 1<BR>; Berendsen temperature coupling is on in two
groups<BR>tcoupl
=
berendsen<BR>tc_grps
= Protein POPC
SOL_CL-<BR>tau_t
= 0.1 0.1 0.1
<BR>ref_t
= 300 300 300<BR>; Energy monitoring<BR>energygrps
= Protein POPC SOL_CL-<BR>; Pressure coupling is
on<BR>;Pcoupl
=
berendsen<BR>tau_p
= 2.0 2.0<BR>compressibility = 4.5e-5
4.5e-5<BR>ref_p
= 1.0 1.0<BR>Pcoupl_type
= semiisotropic<BR>; Generate velocites is on at 300
K.<BR>gen_vel
=
yes<BR>gen_temp
=
300.0<BR>gen_seed
= 173529<BR><BR>Thanking you,<BR>Pawan<BR></BLOCKQUOTE></BODY></HTML>