Yes, standard RESp handles multi-conformational fitting. This is just e
matter of prepraing appropriate input files same as for any
"multi-molecular" charge fitting.
Piotr
On Thu, 29 Apr 2010, Jason Swails wrote:
> From: Jason Swails <jason.swails.gmail.com>
> Sender: amber-bounces.ambermd.org
> To: AMBER Mailing List <amber.ambermd.org>
> Date: Thu, 29 Apr 2010 08:10:25 -0400
> Subject: Re: [AMBER] Fortran runtime error: Bad value during integer read
> Reply-To: AMBER Mailing List <amber.ambermd.org>
>
> 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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>>
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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 - 14:00:05 PDT
