AMBER Archive (2009)

Subject: [AMBER] resp_problem

From: vhakkim boy (
Date: Sat Oct 24 2009 - 05:16:22 CDT

Dear amber users

                            I did calculation (metal complex) of partial
charge using resp method, the following line is present in the esp.dat file


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


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
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