This is not solving the problem...
[gtkleap]$ loadamberparams frcmod.constph
[gtkleap]$ loadoff constph.lib
[gtkleap]$ [gtkleap]$ l = sequence {ACE AS4 NME}
Sequence: ACE
Sequence: AS4
tail: 5 C
head: 7 N
Sequence: NME
tail: 18 C
head: 23 N
[gtkleap]$ [gtkleap]$ saveamberparm l prm crd
angl parm not found for AS4:OD1-AS4:CG-AS4:OD2
Error: can't find parameter for angl OH-C-OH
I copied your version of frcmod.constph into both
$AMBERHOME/dat/leap/parm and into my local directory, as well as
running the commands interactively.
On Tue, Feb 23, 2010 at 10:20 AM, case <case.biomaps.rutgers.edu> wrote:
> 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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> AMBER-Developers.ambermd.org
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>
--
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Tue Feb 23 2010 - 08:00:03 PST
