<br>
Hi Warren and gmx'users,<br>
<br>
I tried what Warren ask me in the last e-mail and I still had some problems. Look this ---><br>
<br>
I read your answer about my ask 'structure factor' and I did what you
wrote, but the g_rdf searching a list and return the message:<br>
<br>
##########<br>
Fatal error:<br>
<br>
Error: atom type (opls_557) not in list (18 types checked)!<br>
#########<br>
<br>
In the font program of gmx_rdf.c have:<br>
<br>
#################################<br>
int return_atom_type (char *type)<br>
{<br>
int i;<br>
<br>
for (i = 0; (i < asize(CM_t)); i++)<br>
if (!strcmp (type, CM_t[i].Label))<br>
return i;<br>
gmx_fatal(FARGS,"\nError: atom type (%s) not in list (%d types checked)!\n",<br>
type,i);<br>
<br>
return 0;<br>
}<br>
#################################<br>
<br>
I think that it search a string that correspond to atom type in
opls_XXX. When I had construct my input file and how the system wasn't
protein or biomolecules, being polymers, I setted new opls_XXX.<br>
<br>
Why would be this list ?!?!? It would be a table with default atom type
of gromacs ?!?! What should I do in this case, because the MD
simulations are ok !!<br>
<br>
<br>
thanks !!!! <br><br><div><span class="gmail_quote"></span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">------------------------------<br>
<br>Message: 9<br>Date: Thu, 06 Apr 2006 10:13:53 +1000<br>From: "Dallas B. Warren" <<a href="mailto:Dallas.Warren@vcp.monash.edu.au">Dallas.Warren@vcp.monash.edu.au</a>><br>Subject: RE: [gmx-users] structural factor with g_rdf
<br>To: Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br>Message-ID:<br> <<a href="mailto:89907EA1DCFB7548A431C13A270F9DD5017E9023@prk-exch-01.vcp.local">
89907EA1DCFB7548A431C13A270F9DD5017E9023@prk-exch-01.vcp.local</a>><br>Content-Type: text/plain; charset=US-ASCII<br><br>I think you may find it is referring to a .tpr file.<br><br>So use the -s switch, with the .tpr file that is associated with the
<br>trajectory file you are analysing.<br><br>Catch ya,<br><br>Dr. Dallas Warren<br>Lecturer<br>Department of Pharmaceutical Biology and Pharmacology<br>Victorian College of Pharmacy, Monash University<br>381 Royal Parade, Parkville VIC 3010
<br><a href="mailto:dallas.warren@vcp.monash.edu.au">dallas.warren@vcp.monash.edu.au</a><br>+61 3 9903 9524<br>---------------------------------<br>When the only tool you own is a hammer, every problem begins to resemble<br>
a nail.<br><br><br>------------------------------<br><br>_______________________________________________<br>gmx-users mailing list<br><a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a href="http://www.gromacs.org/mailman/listinfo/gmx-users">
http://www.gromacs.org/mailman/listinfo/gmx-users</a><br><br><br>End of gmx-users Digest, Vol 24, Issue 16<br>*****************************************<br></blockquote></div><br><br clear="all"><br>-- <br>### Luciano Tavares da Costa ###
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