Hello!
I want to run a simulation of several DNA duplex conformers using LES.
Here's mine addles.in
file rprm name=(file.prmtop) read
file rcbd name=(file.rst7) read
file wprm name=(les.prmtop) wovr
file wnmr name=(lesnmr) wovr
file wcrd name=(les.crd) wovr
action
omas
~ copy the AUA region- residues 5 to 7
~ copy the TCT region- residues 16 to 18
spac numc=5 pick #mon 5 7 & mon 16 18 done
*EOD
If I want to explore the conformational space at the location of AUA and
TCT (located opposite), then what should this line look like?:
spac numc=5 pick *#**mon 5 7 & mon** 16 18* done
or
spac numc=5 pick *#mon 5 7 &# mon 16 18* done
or
spac numc=5 pick *#mon 5 7 & 16 18* done
or is it something else altogether?
Thank you very much!
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Received on Thu Feb 06 2025 - 23:30:02 PST
