<p>Hi Francesca,</p>
<p>Can you post your complete workflow?</p>
<p>Cheers,</p>
<p>Tsjerk</p>
<p><blockquote type="cite">On Feb 16, 2012 7:04 PM, "francesca vitalini" <<a href="mailto:francesca.vitalini11@gmail.com">francesca.vitalini11@gmail.com</a>> wrote:<br><br>Hi all!<br>
I'm having some issues with the reverse transformation, so I decided<br>
to start from a toy system, alias the 1UBQ present in the martini<br>
tutorial. After running the ./martinize script., before any energy<br>
minimization, I try to reverse the transformation and I encounter the<br>
following error message.<br>
<br>
Program g_fg2cg, VERSION 3.3.1<br>
Source code file: smalloc.c, line: 113<br>
<br>
Fatal error:<br>
calloc for fr->x (nelem=-1, elsize=12, file confio.c, line 919)<br>
<br>
I started everything from the 1UBQ.pdb from which I have deleted the<br>
water, with ./martinize.py I obtain a cg.top and a cg.gro.<br>
using the GROMACS 3.3.1 version of pdb2gmx I get the aa.top<br>
<br>
Trying to reconvert from cg to aa I obtain the message pasted before.<br>
Any ideas?<br>
<font color="#888888"><br>
<br>
--<br>
Francesca Vitalini<br>
<br>
PhD student at Computational Molecular Biology Group,<br>
Department of Mathematics and Informatics, FU-Berlin<br>
Arnimallee 6 14195 Berlin<br>
<br>
<a href="mailto:vitalini@zedat.fu-berlin.de">vitalini@zedat.fu-berlin.de</a><br>
<a href="mailto:francesca.vitalini@fu-berlin.de">francesca.vitalini@fu-berlin.de</a><br>
<br>
<a href="tel:%2B49%203083875776" value="+493083875776">+49 3083875776</a><br>
<a href="tel:%2B49%203083875412" value="+493083875412">+49 3083875412</a><br>
--<br>
gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
<a href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>
Please search the archive at <a href="http://www.gromacs.org/Support/Mailing_Lists/Search" target="_blank">http://www.gromacs.org/Support/Mailing_Lists/Search</a> before posting!<br>
Please don't post (un)subscribe requests to the list. Use the<br>
www interface or send it to <a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br>
Can't post? Read <a href="http://www.gromacs.org/Support/Mailing_Lists" target="_blank">http://www.gromacs.org/Support/Mailing_Lists</a><br>
</font></blockquote></p>