Force matching with prmtop files

Bartholomeo Pietzu bartho... at gmail.com
Tue Nov 28 17:09:53 CET 2017


 Dear CP2K Team & Users,

I am trying to run a force matching using amber topology files (prmtop).
I already ran BO-MD to get reference energies and forces.

I replaced the properties to fit in the prmtop file to match with the
corresponding variable e.g. ${PRM01} and ${PRM02}.

For the file structure I used the one from tests/optimize_input

now the FITIT-worker-0.out tells me, cp2k does not understand the variables
in the topology file.


 *******************************************************************************

 * ___ *
 *  / \ *
 * [ABORT] *
 *  \___/                 Variable ${PRM01} not defined in
file:               *
 *    |             ./d_mediated_basepair_matching.prmtop Line:
32         *
 * O/| *
 * /| | *
 * / \ input/cp_parser_inpp_methods.F:466 *
 *******************************************************************************



 ===== Routine Calling Stack =====

            9 parser_read_line_low
            8 parser_read_line
            7 rdparm_amber_8
            6 read_connectivity_amber
            5 connectivity_control
            4 topology_control
            3 fist_init
            2 fist_create_force_env
            1 CP2K

So I am assuming cp2k can not do a force matching with amber topologies? Do
I really need to put my amber FF by hand into cp2k?

Greetings
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