Dear all,
I am new to AMBER and i am running a MD of a peptide in solution with a waterbox TIP3PBOX.
When using the process_mdout.perl on the "xxx.out-file" after the production run, i get the energies of the whole system.
Is there a possibility to extract only the contribution to the energy of the peptide, so to speak neglecting the solvents energy.
Cheers
D.S.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jun 06 2011 - 04:30:02 PDT
