Re: [AMBER] pmemd and nmr restraint

From: David A Case <>
Date: Fri, 25 Mar 2011 15:18:16 -0400

On Fri, Mar 25, 2011, marc gueroult wrote:

> I tried to use pmemd with nmr restraint (nmropt=1). when i launch pmemd with
> nmr restraint, it stop with this error:
> Maximum allowable number of restraints ( 6 ) exceeded.

It is likely that there is an error in your inputs. The code initially reads
the input and counts how many restraints are there. There is no particular
limit, and thousands of restraints are often present. This preliminary step
allocates the data structures needed for these restraints.

Later, the input is re-read, in order to populate these data structures with
specific information. This is where you are seeing your error. So, it is not
the case that you just need to recompile the code to allow larger numbers of

Take a look at the example in $AMBERHOME/test/nmr, and see if you can identify
any differences between what is there and what your input is. (This example
has 2951 restraints.)

...good luck....dac

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Received on Fri Mar 25 2011 - 12:30:04 PDT
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