hi all,
how to get the initial inpcrd files in the forward and reverse directories?
is the following procedure correct or not?
make the cis conformation and run MD at the conditions corresponding the reverse directory.
set ntwr= -500 to save the rts files per 500 steps. then using the rst files as the initial coordinate files.
as for trans conformation, do the above process similarly.
for reasons of equilibration, how many steps i have to run before saving the rst files ?
please help me out, thank you very much!
junjian
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Received on Thu Apr 21 2011 - 21:30:02 PDT
