On Wed, May 29, 2013, Emmanuel wrote:
>
> ERROR: r1 -> r4 (and r1a -> r4a) must be monotonically increasing;
> Offending restraint
>
> An example of my dist.RST file that gave this error contains
> # Change distance restraint between atoms
> &rst iat=33,1475, r2=50.21, rk2=5000., r2a=250.21 /
For a restraint like this, the values of everything but r2 and r2a are
taken from earlier restraints, and it may not be intuitive what those
values are. See if the error goes away if you explicitly set all these
variables to their desired values.
Also, is there no additional error information? Which version of Amber
are you using (and is it sander or pmemd)? The code looks like it should be
printing a lot of extra information that would help.
...dac
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Received on Tue May 28 2013 - 18:00:04 PDT
