On Fri, May 21, 2010, Douglas Kojetin wrote:
> Setting pencut = -1.0, here are the first few distance restraints:
>
> ---------------------------------------------------------------------------
> ---
> First atom Last atom curr. value target deviation penalty
> ---------------------------------------------------------------------------
> ---
> HA VAL 49 -- H LYS 52: 3.143 4.610 1.467 0.000 d
> 13: 0
OK...now we have progress; you can examine the input data in the RST file,
looking just at the first restraint. If the solution is not obvious, you
could post just that one piece of input and ask questions. Also, check
your mdin file to make sure you have not set some restraint weight to
zero.
Not to beat a dead horse, but my previous suggestion of setting LISTIN=POUT
still seems like a good idea -- it gives lots more detail about what is going
on.
I think it is rather unlikely that this is related to serial vs. parallel, or
would be fixed by some recompilation. There are lots of ways that restraints
can do things you don't expect, but difficult to remotely debug without more
information. (We would need to know r1,r2,r3,r4, rk2, rk3 at a minimum.)
....dac
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Received on Fri May 21 2010 - 12:30:05 PDT
