On Tue, Mar 22, 2022, Nathan Black wrote:
>I also see mention of the *makeDIST_RST *program in this chapter,
>which can take in a seven-column input (-upb) that looks something like:
>
>23 ALA HA 52 VAL H 3.8 # comments go here (as given in the manual).
>
>I did not see a direct interpretation of these constraints (other than HA
>and H are atom types, and that 3.8 is an "upper bound" in Angstroms). Am I
This is not correct: the first three numbers give the residue number,
residue name, and atom *name* for the first site; next three give the same
info for the second site; final number is the upper bound.
>If my understanding is correct, how can I implement this to my large system
>so as to enforce the 60 mM concentration?
As Carlos sugggested, I don't see how you can do this in the context of a
non-periodic simulation.
....good luck...dac
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Received on Tue Mar 22 2022 - 13:30:02 PDT
