radhika jaswal wrote:
Hi all,
I want to calculate the energies of the protein or drug only not with
the water molecules. But edr files contain all the water md run data and
if I want to open n edit data, file doesn't gets open 'coz of the
character coding problem. If anybody has any solution to this problem
plz suggest as I want to compare the energies of the different
conformations of a single protein only.
You need to use the index groups feature - perhaps make_ndx and then
g_energy -n. Certain groups, like "protein" and "solvent" can be
implicitly created for you if your system is not too unusual, but for
more elaborate needs, you should use make_ndx. Have a read of the
relevant sections of the manual and g_energy -h and make_ndx -h.
Mark
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