[gmx-users] problem with ambconv
diane.fournier at crchul.ulaval.ca
Fri Aug 4 20:50:06 CEST 2006
I'm presently trying to use the ambconv program to convert amber topologies generated with antechamber v. 1.26 and tleap to gromacs format for use with the amber force field port.
The problem is, I can't get the program to work. For example :
$ ambconv -v -at spl2.atop -rst spl2.rst -gt spl2.itp -gro spl2.gro -pdb spl2.pdb
AMBER .top : spl2.atop
AMBER .rst : spl2.rst
GROMACS .top : spl2.itp
GROMACS .gro : spl2.gro
PDB .pdb : spl2.pdb
This is using the old file format generated with tleap when setting oldprmtopformat to on. The same happens with the new file formats (.prmtop and .inpcrd).
I have tried modifying the ambconv.c file and recompiling as suggested in the mailing list (Wed Jun 16 18:41:55 CEST 2004), but got the same result.
Does someone has a version of ambconv which works with antechamber 1.26, or should I use an older version of antechamber and leap ?
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