[gmx-developers] problem with the reverse transformation coarse grained to all atom

francesca vitalini francesca.vitalini11 at gmail.com
Fri Feb 17 15:13:50 CET 2012

Dear all,
I'm trying to make a reverse transformation from cg to aa work, so I
started from a toy system. Took the pdb and converted in topology, run
the ./martinize.py script and obtained a cg.top cg.gro and cg.pdb.
Unfortunately, when I try the reverse transformation I encunter the
following error:
Number of fg atoms 25
Number of cg atoms 5
Reading frames from gro file 'MODEL        1', -1 atoms.
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 Need Love, Not Games" (Iggy Pop & Kate Pierson)
: Cannot allocate memory

Any idea what it means?

Francesca Vitalini

PhD student at Computational Molecular Biology Group,
Department of Mathematics and Informatics, FU-Berlin
Arnimallee 6 14195 Berlin

vitalini at zedat.fu-berlin.de
francesca.vitalini at fu-berlin.de

+49 3083875776
+49 3083875412

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