AMBER Archive (2009)

Subject: Re: [AMBER] resp_problem

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Sun Oct 25 2009 - 01:12:31 CDT

Dear Vhakkim,

As said Ross you need to modify the source code of
$AMBERHOME/src/resp/resp.f so that you can handle this huge number of
MEP points. Look for the "nesp" number of MEP points in resp.f. We use
i5i8 instead of 2i5. You might first try to use the default number of
MEP points in RESP computation (without modifying the source code in
resp.f) to see how it goes:

#P HF/6-31G* Pop=MK IOp(6/33=2)

Then, you might indeed need to try a largest number of MEP points:
This is a case you might have to increase the number of MEP points as
defined in the Amber tutorial.

You might try R.E.D. http://q4md-forcefieldtools.org/RED/ as well.
However, if you want to use a larger number of MEP points you will
have to modify the source code of R.E.D. as well. It takes 3 sec; Just
send an email in the Amber or q4md-fft mailing list to get it done.

regards, Francois

> I did calculation (metal complex) of partial
> charge using resp method, the following line is present in the esp.dat file
>
> 61*****
>
> Here 61 means number of atoms then number of esp should come but it shows
> ****** instead of numbers and i gave the no of esp is 107753.
>
> Can anyone tell me what is the problem and is there any restriction in the
> no of atoms in resp calculation?
>
> Even though I got this message i have edited the esp.dat file in the first
> line by
>
> 61107753
>
> After that resp in running without any problem but in the final output i
> have found that
>
> total number of atoms = 61
>
> total number of esp points = 10775
>
>
>
> here 3 is missing
> with regards
> --
> V. Hakkim
> Senior Research Fellow
> Chemical Laboratory
> Central Leather Research Institute (CSIR)
> Adyar, Chennai
> Tamilnadu
> India

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