1NIT N1 1 -0.552 0.004 -0.026
1NIT N2 2 0.552 -0.004 0.026
2.00000 2.00000 1.20000
Andy,
If I were your system, I would explode immediately and never let run myself
again.
b0 (N-N) = (0.552+0.552)=1.104 nm. How should the system behave with such
unrealistic solvent and huge energies respectively?
AS> Vitaly,
AS>
AS> Attached is all the files for my forcefield. In ffgmxnb.itp there are two
sets of data used for C-N, C-O, and O-N. One set of data is from literature I
found and is commented out. The other is from combining like in the gromacs
manual with the values given from the ffgmxnb.itp file. Thanks for the help.
--
Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svoboda sq.,4, Kharkiv 61077, Ukraine
email: [EMAIL PROTECTED]
skype: vvchaban
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