On Fri, Feb 07, 2025, Кунина, Елизавета Игоревна via AMBER wrote:
>Hello!
>I want to run a simulation of several DNA duplex conformers using LES.
>Here's mine addles.in
>
>~ 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
>
>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
I think very few people use LES anymore, but there are some experts who
follow this list. You may need to be patient.
What happens if you try the alternatives you list above? Does the LES
output say enough about what regions are actually duplicated to be of help?
....dac
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Received on Thu Feb 13 2025 - 07:00:02 PST
