Hi all! I'm having some issues with the reverse transformation, so I decided to start from a toy system, alias the 1UBQ present in the martini tutorial. After running the ./martinize script., before any energy minimization, I try to reverse the transformation and I encounter the following error message.
Program g_fg2cg, VERSION 3.3.1 Source code file: smalloc.c, line: 113 Fatal error: calloc for fr->x (nelem=-1, elsize=12, file confio.c, line 919) I started everything from the 1UBQ.pdb from which I have deleted the water, with ./martinize.py I obtain a cg.top and a cg.gro. using the GROMACS 3.3.1 version of pdb2gmx I get the aa.top Trying to reconvert from cg to aa I obtain the message pasted before. Any ideas? -- Francesca Vitalini PhD student at Computational Molecular Biology Group, Department of Mathematics and Informatics, FU-Berlin Arnimallee 6 14195 Berlin vital...@zedat.fu-berlin.de francesca.vital...@fu-berlin.de +49 3083875776 +49 3083875412 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
