Dear David,
It definitely helped! My equilibration now seems to be running without
errors. I have to admit I did not search the manual thoroughly the first
time I looked, so thank you for the instructions.
Lorena
Sent from my Redmi 3S
On David A Case <david.case.rutgers.edu>, 6 Dec 2018 10:12 p.m. wrote:
On Wed, Dec 05, 2018, lorenaz wrote:
>
>If I understand correctly, I cannot use group and restraintmask at the
>same time. If that is true, how can I define protein TM region backbone
>as a group?
Just checking: have you studied section 19.3 of the Reference Manual
("GROUP specification")? There are quite a few examples there. Let us
know if this doesn't help, preferably showing what you tried and what
the result was.
[Overall, you are correct: you can only have a single restraintmask and
accompanying restraint_wt. If you want multiple groups with different
restraint weights, you have to use the older GROUP specifications. I
don't know if I can induce any developer to work on this or not.]
....dac
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Received on Thu Dec 06 2018 - 07:00:03 PST
