AMBER Archive (2009)

Subject: [AMBER] resp_problem

From: vhakkim boy (vhakkim_at_gmail.com)
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

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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