[gmx-users] Re[4]: Using Morse potentials with ENCAD force field

Vitaly Chaban chaban at univer.kharkov.ua
Wed Sep 3 11:27:34 CEST 2008

    1NIT     N1    1  -0.552   0.004  -0.026
    1NIT     N2    2   0.552  -0.004   0.026
  2.00000  2.00000  1.20000


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> 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: chaban at univer.kharkov.ua
skype: vvchaban

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