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

[Vitaly Chaban]

    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: chaban at univer.kharkov.ua
skype: vvchaban