Force matching with prmtop files
Bartholomeo Pietzu
bartho... at gmail.com
Tue Nov 28 16:09:53 UTC 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171128/ac0cf4a5/attachment.htm>
More information about the CP2K-user
mailing list