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<div class="gmail-moz-text-flowed" style="font-family:monospace;font-size:12px" lang="x-unicode">I found a neat solution to the problem myself.</div><div class="gmail-moz-text-flowed" style="font-family:monospace;font-size:12px" lang="x-unicode"><br></div><div class="gmail-moz-text-flowed" style="font-family:monospace;font-size:12px" lang="x-unicode">Just define a Forcefield ON TOP of your topology. e.g.:<br><br>    &FORCEFIELD<br>      parm_file_name  ./d_mediated_basepair_small_subsys.prmtop<br>      parmtype AMBER<br>      &CHARGE<br>        ATOM Hg2<br>        CHARGE ${PRM03}<br>      &END<br>      &NONBONDED<br>        &LENNARD-JONES<br>          atoms Hg2 Hg2<br>          EPSILON ${PRM01}<br>          SIGMA [angstrom] ${PRM02}<br>          RCUT [angstrom] 12.0<br>        &END LENNARD-JONES<br>      &END NONBONDED<br>      &SPLINE<br>         EMAX_SPLINE [hartree] 10000.0<br>      &END SPLINE<br>    &END FORCEFIELD<br><br><br></div><div class="gmail-moz-text-flowed" style="font-family:monospace;font-size:12px" lang="x-unicode">CP2K will report it found doubly defined FF parameters, but it will use the manually defined ones. Now you can do a normal force matching.</div><div class="gmail-moz-text-flowed" style="font-family:monospace;font-size:12px" lang="x-unicode"><br></div><div class="gmail-moz-text-flowed" style="font-family:monospace;font-size:12px" lang="x-unicode">Greetings<br></div><div class="gmail-moz-text-flowed" style="font-family:monospace;font-size:12px" lang="x-unicode"><br></div><div class="gmail-moz-text-flowed" style="font-family:monospace;font-size:12px" lang="x-unicode"><br></div><div class="gmail-moz-text-flowed" style="font-family:monospace;font-size:12px" lang="x-unicode">#Dear CP2K Team & Users,
<br>
#<br>#I am trying to run a force matching using amber topology files (prmtop).
<br>#I already ran BO-MD to get reference energies and forces.
<br>
#<br>#I replaced the properties to fit in the prmtop file to match with the 
#corresponding variable e.g. ${PRM01} and ${PRM02}.
<br>
#<br>#For the file structure I used the one from tests/optimize_input
<br>
#<br>#now the FITIT-worker-0.out tells me, cp2k does not understand the 
variables in #the topology file.
<br>
#<br>
#<br># *******************************************************************************
<br># * ___ *
<br># *  / \ *
<br># * [ABORT] *
<br># *  \___/                 Variable ${PRM01} not defined in 
file:               *
#<br> *    |             ./d_mediated_basepair_matching.prmtop Line:    
32         *
<br># * O/| *
<br># * /| | *
<br># * / \ input/cp_parser_inpp_methods.F:466 *
<br># *******************************************************************************
<br>
#<br>
#<br># ===== Routine Calling Stack =====
<br>
#<br>#            9 parser_read_line_low
<br>#            8 parser_read_line
<br>#            7 rdparm_amber_8
<br>#            6 read_connectivity_amber
<br>#            5 connectivity_control
<br>#            4 topology_control
<br>#            3 fist_init
<br>#            2 fist_create_force_env
<br>#            1 CP2K
<br>
#<br>#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? <br>
#<br>#Greetings
<br>
<br></div>

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