On 21/06/2011 12:05 PM, bharat gupta wrote:
Hi,
Initially while preparing the structure , -2 charge was there on the
protein. Next, after adding the ligand and executing grompp statement
It showing -9.9 charge.
See http://www.gromacs.org/Documentation/Floating_Point_Arithmetic,
which may be relevant.
So I added 9 sodium ions. but still its showing +8 charge on the
system. what shall I do in this case ??
-9.9 has been filtered through your head. We'd much rather see the
output of your terminal, copied and pasted. There's no way that -9.9
plus 9 sodium atoms gives +8. There must be a gap in your understanding
somewhere, which is why we want to see actual input and output, not
guesses and memories :-)
Mark
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