AMBER Archive (2005)

Subject: AMBER: iwork array for nmr

From: Peter Varnai (pv232_at_cam.ac.uk)
Date: Mon Nov 14 2005 - 14:20:38 CST

Dear Amber-list,

I would like to read a 'new' integer flag (related to a restraint)
from a noe file and use it later in nmrnrg.f to call my subroutine.

I used the exisiting 'ir6' as an example.

I modified restal.f and nmrred.f to recognize 'new', created an array
where this new(i) is stored (this works well) and then I try to pass
back to nmrcal.

In nmrcal, I added a maxrst size to iwork array, added 'new' to
nmcloci common, changed b_nmri=52, in mpi_bcast I increased iwork
size, intreq now equals to 14*maxrst + 5*maxwt + 2*maxgrp but iwork
array is not holding the new(i) at all.

If anyone knows how to solve this problem that would be a great.
Besides, I am not sure how intreq or nmcloci is used in amber.

Thanks,
Peter
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