[gmx-users] Thank you
mephysik at yahoo.com
Sun Jan 18 06:22:28 CET 2009
Thank you very much for your immediate response.
I have added new atom type in the ffgmx.atp file and also modified ffgmx.itp, ffgmxnb.itp. After that the pdb2gmx worked. I used genbox to add water in the oxygen molecule system. For now I have taken only 2 oxygen molecules with the box size 1 nm.
I have run the energy minimization. The potential energy came to be -1.632 KJ/mole.
Can I be hopeful that I will be able to go to production job, and Most important thing is I need value of O-O bond constant for harmonic potential. Could you provide me with that.
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