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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Received on Sat Oct 24 2009 - 03:30:02 PDT
