Emmanuel, can you send me directly (not the list) your whole mdin file ?
Thanks
On 5/28/13 3:29 PM, Emmanuel wrote:
> Dear AMBER Experts,
>
> I have being using AMBER recently, and I like it's performances. I,
> however, have serious a problem with specifying r2 and r2a such that
> the absoluteValue(r2a -r2) is greater than 100A.
>
> Whenever I specify values for r2 and r2a such that absoluteValue(r2a
> -r2) > 100A I get the following error message.
>
> 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 /
>
>
> I know what "r1 -> r4 (and r1a -> r4a) must be monotonically
> increasing" means, but I do not know why I get this error only when
> absoluteValue(r2a -r2) > 100A.
>
> For example, when I checked the mailing list I found out that this
> error/issue had been raised by many people, but it is like no one
> talked about why the error arises whenever absoluteValue(r2a -r2) >
> someSpecificValue (such as 100A).
>
>
> How would you recommend that I write my dist.RST file, please?
>
> Any relevant suggestion would be well appreciated.
>
> Best regards,
> Emmanuel
>
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--
Dr. Adrian E. Roitberg
Professor
Quantum Theory Project, Department of Chemistry
University of Florida
roitberg.ufl.edu
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Received on Tue May 28 2013 - 13:00:03 PDT
