On Tue, Feb 23, 2010, Jason Swails wrote:
>
> I'm having some difficulties setting up constant pH-ready prmtops in
> sleap (whereas I have no problems in tleap). The simple script below
> works with tleap, but with sleap complains about not finding
> parameters for OH-C-OH. This parameter is defined in frcmod.constph
> located in $AMBERHOME/dat/leap/parm . I tried moving the frcmod to
> the current working directory and re-running the script, but it still
> doesn't work. Any ideas?
There is several typos in the frcmod.constph file; try the following in
its place:
Force field modifcations for titrations
ANGLE
HO-OH-HO 60.000 134.000
OH-C -OH 80.0 120.0
IMPROPER
X -X -OH-HO 0 1.000 180.000 2.000
CT-OH-C -OH 0 10.5 180. 2.
Basically, single letter atom types are supposed to be left-justified; see
the parm99.dat file, for example.
If that solves the problem, can you check in the updated frcmod file?
...thanks..dave
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Received on Tue Feb 23 2010 - 07:30:04 PST
