As before I forgot the subject, here again:
Using ambertools14, with a protein incorporating a tm complex (MOL), leap
crashed at generating .parm7/rsc7 for this residue. When loading the
residue, leap warns
> set MOL.1.C11 type CC
> set MOL.1.N1 type N*
set: Improper number of arguments!
usage: set <container> <parameter> <object>
or: set default <parameter> <value>
> set MOL.1.C12 type CW
> set MOL.1.H21 type H4
> set MOL.1.HE1 type H5
> set MOL.1.NE2 type N*
set: Improper number of arguments!
usage: set <container> <parameter> <object>
or: set default <parameter> <value>
when N* type is encountered.
Params for N* were provided in frcmod
N* 14.010 0.530 (and bonds angles dih)
and in leaprc:
{ "N*" "N" "sp2" }
set MOL.1.N1 type N*
set MOL.1.NE2 type N*
Is that a question of names?
thanks
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Received on Wed Dec 17 2014 - 14:00:03 PST
