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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue May 28 2013 - 13:00:02 PDT
