Re: [AMBER] RESP fit calculation

From: FyD <>
Date: Fri, 11 Jun 2010 06:06:32 +0200

Dear Valerie,

> I am trying to run a RESP fit calculation for a ligand that has 111 atoms
> and 182968 ESP fit centers.

Why to you need this high density of points ? for a ligand ?

> I am able to convert gaussian03 ESP data to
> RESP format just fine, but in the esp.dat file that I generate, I need to
> manually enter the number of ESP fit centers, because it seems that the
> program doesn't recognize more than 5 digits for ESP fit centers. I am then
> able to run the RESP calculation successfully, but when examining the
> resp.out file, it tells me that the total number of esp points is 18296. My
> question is: does the program recognize that there are indeed 6 digits for
> the esp points, but it only records 5 in the output file, or is the program
> calculating the charges for my molecule as if there are only 18296 fit
> centers, instead of 182968? If the latter is the case, any idea how I can
> work around this issue? Any help would be greatly appreciated.

=> Download the RESP program & patches

   April 2nd, 2010
   R.E.D.-III.3 third "bug" (this is not really a bug, but rather an

regards, Francois

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Received on Thu Jun 10 2010 - 21:30:03 PDT
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