[gmx-users] What 's the format of tabble for dihedral potential ?
xiaoqiang at iccas.ac.cn
Wed Aug 8 10:53:38 CEST 2012
In MD silulation, usually we use the default function type for the dihedral potential. For example, type 3 means the Ryckaert-Bellemans function. However, sometimes we meet with some strange dihedrals that cannot be fitted by these functions, in this way we choose the tabulate potential with a tabble inside which the tabulate potentials and force were written.
In my work, I use a tabble (table_d0.xvg ) for a dihedral potential, but it cannot work. I hope someone can help me find out the reason. In my tabble, three columns are listed representing the dihedral angle (range from -180 to 180), the correspond potential and force. The first four lines of my table are listed here:
-180.0000 29.4710 0.0000
-179.0000 29.4061 0.0000
-178.0000 29.4061 0.0000
-177.0000 29.5288 0.0000 ... ...
But when running the MD, it cause a fatal error: The angles in file table_d0.xvg should go from -180.000000 to 180.000000 instead of -180.000000 to 0.000000! I am vary sure that my table was listed from -180 to 180, so I am confused. I wondder wether the format of my tabble is wrong and I wish somebody can help me out of this problem. Thanks for any add, sincerely!
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