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On 8/01/2011 8:44 PM, delara aghaie wrote:
<blockquote cite="mid:607301.65978.qm@web130104.mail.mud.yahoo.com"
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<div><br>
Dear Justin</div>
<div>I want to run a simulation on a system containing
DPPC and water(TIP4P-2005).</div>
<div>I have in my .top file some included .itp files.</div>
<div>they are:</div>
<div>lipid.itp</div>
<div>dppc.itp</div>
<div>tip4p-2005.itp</div>
<div> </div>
<div>ffgmx-local.itp <strong>(this is the name which we
have selected for the modified version of ffgmx.itp)</strong></div>
<div><strong>in which they are two included files:</strong>
ffgmxbon-local.itp <strong>&</strong>
ffgmxnb-local.itp</div>
<div><strong></strong> </div>
<div>I have simulated this system at 310 K without error
before. Now I only changed the temp to <strong>270 K</strong>
in the run.mdp file, now using the grompp command I get
this error:(I<strong> sent you the command line and the
error, below</strong>) I do not now what is <strong>ffdum.itp</strong>
(you can see error line below)</div>
<div>you can see below also the part of <strong>ffgmx-local.itp</strong>
which the error is about that part.</div>
<div> </div>
<div>please let me know how to fix the error.</div>
<div> </div>
<div>thanks for your time</div>
<div>--------------------------------------------------------------------</div>
<div><br>
-<font color="#0000ff">bash-3.2$ <strong><font
color="#4a234a">grompp_mpi -c confout-310-500.gro
-f run.mdp -n index.ndx -p topoldppc.top -o
topol.tpr -np 8<br>
</font></strong> :-) G R
O M A C S (-:</font></div>
<div><font color="#0000ff"> Groningen
Machine for Chemical Simulation</font></div>
<div><font color="#0000ff">
:-) VERSION <strong>3.3</strong> (-:</font></div>
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<br>
That's prehistoric. I hope you have a sufficient reason to need to
use a version of GROMACS that predates your water model...<br>
<br>
<blockquote cite="mid:607301.65978.qm@web130104.mail.mud.yahoo.com"
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<div><br>
<font color="#0000ff"> Written by David van der
Spoel, Erik Lindahl, Berk Hess, and others.<br>
Copyright (c) 1991-2000, University of
Groningen, The Netherlands.<br>
Copyright (c) 2001-2004, The GROMACS
development team,<br>
check out </font><a
moz-do-not-send="true" href="http://www.gromacs.org"><font
color="#0000ff">http://www.gromacs.org</font></a><font
color="#0000ff"> for more information.</font></div>
<div><font color="#0000ff"> This program is free
software; you can redistribute it and/or<br>
modify it under the terms of the GNU General
Public License<br>
as published by the Free Software Foundation;
either version 2<br>
of the License, or (at your option) any
later version.</font></div>
<div><font color="#0000ff">
:-) grompp_mpi (-:</font></div>
<div><font color="#0000ff">Option Filename
Type Description<br>
------------------------------------------------------------<br>
-f run.mdp Input, Opt! grompp input file
with MD parameters<br>
-po mdout.mdp Output grompp input file
with MD parameters<br>
-c confout-310-500.gro Input Generic
structure: gro g96 pdb tpr tpb<br>
tpa xml<br>
-r conf.gro Input, Opt. Generic structure:
gro g96 pdb tpr tpb tpa<br>
xml<br>
-rb conf.gro Input, Opt. Generic structure:
gro g96 pdb tpr tpb tpa<br>
xml<br>
-n index.ndx Input, Opt! Index file<br>
-deshuf deshuf.ndx Output, Opt. Index file<br>
-p topoldppc.top Input Topology file<br>
-pp processed.top Output, Opt. Topology file<br>
-o topol.tpr Output Generic run input:
tpr tpb tpa xml<br>
-t traj.trr Input, Opt. Full precision
trajectory: trr trj<br>
-e ener.edr Input, Opt. Generic energy: edr
ene</font></div>
<div><font color="#0000ff"> Option Type Value
Description<br>
------------------------------------------------------<br>
-[no]h bool no Print help info and quit<br>
-[no]X bool no Use dialog box GUI to edit
command line options<br>
-nice int 0 Set the nicelevel<br>
-[no]v bool yes Be loud and noisy<br>
-time real -1 Take frame at or first
after this time.<br>
-np int 8 Generate statusfile for #
nodes<br>
-[no]shuffle bool no Shuffle molecules over
nodes<br>
-[no]sort bool no Sort molecules according
to X coordinate<br>
-[no]rmvsbds bool yes Remove constant bonded
interactions with virtual<br>
sites<br>
-load string Releative load capacity of
each node on a<br>
parallel machine. Be sure
to use quotes around<br>
the string, which should
contain a number for<br>
each node<br>
-maxwarn int 10 Number of warnings after
which input processing<br>
stops<br>
-[no]check14 bool no Remove 1-4 interactions
without Van der Waals<br>
-[no]renum bool yes Renumber atomtypes and
minimize number of<br>
atomtypes</font></div>
<div><font color="#000000">creating statusfile for 8
nodes...</font></div>
<div><font color="#0000ff"><font color="#000000">Back Off!
I just backed up mdout.mdp to ./#mdout.mdp.2#<br>
checking input for internal consistency...<br>
</font>calling <strong>cpp</strong>...<br>
In file included from <strong>ffgmx-local.itp</strong>:9,<br>
from <strong>topoldppc.top</strong>:3:<br>
<strong>ffgmxbon-local.itp:</strong>125:22: error<strong>:
<font color="#40007f">ff_dum.itp</font>: No such
file or directory<br>
</strong></font></div>
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<br>
What's going on here?<br>
<br>
<blockquote cite="mid:607301.65978.qm@web130104.mail.mud.yahoo.com"
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<div><font color="#0000ff">cpp exit code: 256<br>
Tried to execute: 'cpp -I/apps/gromacs/3.3/share/top
topoldppc.top > gromppAjujan'<br>
The 'cpp' command is defined in the .mdp file<br>
processing topology...<br>
<strong>ERROR 1 [file "ffgmxbon-local.itp", line 129]:<br>
Not enough parameters<br>
</strong>ERROR 2 [file "ffgmxbon-local.itp", line
130]:<br>
Not enough parameters<br>
ERROR 3 [file "ffgmxbon-local.itp", line 131]:<br>
Not enough parameters<br>
ERROR 4 [file "ffgmxbon-local.itp", line 132]:<br>
Not enough parameters<br>
ERROR 5 [file "ffgmxbon-local.itp", line 133]:<br>
Not enough parameters<br>
ERROR 6 [file "ffgmxbon-local.itp", line 134]:<br>
Not enough parameters<br>
ERROR 7 [file "ffgmxbon-local.itp", line 136]:<br>
Not enough parameters<br>
ERROR 8 [file "ffgmxbon-local.itp", line 137]:<br>
Not enough parameters<br>
ERROR 9 [file "ffgmxbon-local.itp", line 138]:<br>
Not enough parameters<br>
ERROR 10 [file "ffgmxbon-local.itp", line 139]:<br>
Not enough parameters<br>
Cleaning up temporary file gromppAjujan<br>
-------------------------------------------------------<br>
Program grompp_mpi, VERSION 3.3<br>
Source code file: fatal.c, line: 416</font></div>
<div><font color="#0000ff">Fatal error:<br>
Too many warnings, grompp_mpi terminated<br>
-------------------------------------------------------</font></div>
<div><font color="#0000ff">Thanx for Using GROMACS - Have
a Nice Day<br>
</font></div>
<div>....................................................................</div>
<div>-------------------------------------------------------------------</div>
<div> </div>
<div>[ constrainttypes ]<br>
; now the constraints for the rigid NH3 groups<br>
MNH3 C 2 DC_MNC1 <font
color="#7f003f">line :129<br>
</font></div>
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<br>
Somewhere there should be a #define DC_MNC1 <blahblahblah>
that's probably not being found. Where is it?<br>
<br>
Mark<br>
<br>
<blockquote cite="mid:607301.65978.qm@web130104.mail.mud.yahoo.com"
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<div> MNH3 CB 2 DC_MNC1<br>
MNH3 CHE 2 DC_MNC1<br>
MNH3 CH1 2 DC_MNC2<br>
MNH3 CH2 2 DC_MNC2<br>
MNH3 MNH3 2 DC_MNMN<br>
; and the angle-constraints for OH and SH groups in
proteins:<br>
CH2 HS 2 DC_CS <font
color="#7f007f">line 136<br>
</font> CH2 HO 2 DC_CO<br>
CH1 HO 2 DC_CO<br>
CB HO 2 DC_CO<br>
C HO 2 DC_CO<br>
P HO 2 DC_PO<br>
</div>
<div> </div>
<div> </div>
<div><br>
</div>
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