Hello,
I'm not sure if RESP included with amber can handle multi-conformational
resp fits. I remember reading somewhere that it doesn't, but you said that
it did for small molecules, so I'm not quite sure.
If you're looking to do some heavy-duty multi-conformational RESP fitting, I
would suggest looking at R.E.D., which is linked to from
http://ambermd.org. There has been plenty of discussion about it on
the Amber list, and it
has more capabilities built in than the resp.f included with amber.
Good luck!
Jason
2010/4/29 Joćo Henriques <joao.henriques.32353.gmail.com>
> They were all GNU. GCC and GFORTRAN. A friend researcher of mine used
> PGI with 1.4 version of AmberTools and obtained the same error.
>
> On Thu, Apr 29, 2010 at 2:33 AM, Mengjuei Hsieh <mjhsieh.gmail.com> wrote:
> > 2010/4/28 Joćo Henriques <joao.henriques.32353.gmail.com>:
> >> It's really confusing. This leads me to suspect that
> >> the file size is prohibitive, but if that's the case why isn't there
> >> anything written about this on the manual or something. Since I have
> >> 99 atoms and I'm calculating the esp with B3LYP/Gen (6-31G(d) and
> >> LANL2TZ(f)) with SCF=Tight, Pop(MK,ReadRadii,Full) and
> >> IOp(6/33=2,6/41=10,6/42=17) I might have too much points too compute
> >> with resp... But again I'm just guessing!
> >
> > Hi, it is indeed intriguing, what compilers are you using for
> > AmberTools? Knowing the kind of compilers might help developers
> > tracking down the issues.
> >
> > Best,
> > --
> > Mengjuei
> >
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
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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 Thu Apr 29 2010 - 05:30:03 PDT
