[gmx-users] itp file - number of function
Victor Rosas Garcia
rosas.victor at gmail.com
Mon Aug 17 16:50:34 CEST 2015
If you mean more than one term for a single dihedral, that would require
function type 9 (see section 4.2.12 in the manual). Otherwise, if you
specify a single dihedral more than once with different function type each
time, I'm not sure what GROMACS would do.
Hope this helps.
2015-08-17 1:49 GMT-05:00 Mehrnoosh Hazrati <mehrnoosh.hazrati at modares.ac.ir
> Dear all,
> in the case of writing the .itp file, is it correct to use different
> functions type for dihedrals?!
> Thanks you in advance
> Best Regards
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