Dear Brian and experts in MBAR,
In the example file comes with the MBAR. I can see the following headings which was created by the following command in GROMACS. This is one of the input file needed to be submitted for MBAR runs. I guess the 3rd column is the potential energy, the first column is time. But the 2nd column is unknown to me. I am wondering how to generate this file with AMBER, ptraj or others.
Could you mind to give me some help?
Commands: g_energy -f prod0.ene -o analysis/prod0_energies.xvg
Part of the input file:
. title "Gromacs Energies"
. xaxis label "Time (ps)"
. yaxis label "E (kJ mol\S-1\N)"
.TYPE xy
. view 0.15, 0.15, 0.75, 0.85
. legend on
. legend box on
. legend loctype view
. legend 0.78, 0.8
. legend length 2
. s0 legend "Dih. Rest."
. s1 legend "Potential"
0.000000 2.055618 -277697.093750
0.200000 0.012398 -277960.375000
0.400000 0.549604 -277840.437500
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Received on Wed Sep 14 2011 - 12:00:03 PDT
