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Using external LJ parameters #45
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ext_lj_lib should be an ITP file also with [atomtypes], [nonbonded_params] and optionally also [pairtypes] You also need to set:
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@selimsami Thanks. setting the I think the Seeing that I need to set |
You are right. If you don't set those two, it will automatically be generated from comb_rule and fudge. So that should work!
Those rules are indeed to used to determine when you cut a fragment and use a h_cap atom. ext_h_cap specifies which atom type is used for the FF parameters of the capping hydrogen. |
@selimsami Thanks, so to confirm In the setting
In the atomtypes.itp, I will only need to include the field of |
Yes, that looks good to me |
I'm interested in trying the openFF LJ.
I have the atomtype of each atom as
ext_lj
and the corresponding data as
atomtypes.dat
, I wonder how should I set thesetting
?Like
?
Everything else is the same as gaff and it is only the sigma and epsilon of the atomtypes are changed. Thanks.
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