AMBER Archive (2004)

Subject: Re: AMBER: Cartitian Restraint Error

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Sun Jan 25 2004 - 13:39:58 CST

> In an attempt to minimize the protein with the heavy atoms cartitian =
> restraints, I got the following massages
>
> **** NUMBER OF FIND CARDS = 12 IS TOO BIG ******
>
> When I check the amber mailing list - it has been instructed to modify =
> the rgroup.f - I modify it as follows.
>
> COMMON/PROPF/JGRAPH(31),JRESNM(31),JSYMBL(31),JTREE(31),ISRCH in =
> line 51=20
>
> COMMON/PROPF/JGRAPH(31),JRESNM(31),JSYMBL(31),JTREE(31),ISRCH in =
> line 449

Assuming you bumped the array dimensions, as a general rule
here is what one should do when hacking this sort of code:

% grep -i propf *.f

-- to find any other places where the common block might be
declared.

% grep <original dimension> *.f

-- to find any variables that are set to the array dimension,
since one of these is what will be used in checking for the max.

Ideally the code could be structured so that the array dimensions
would be automatically tied to that variable, e.g. via a
parameter statement in a sizes.h file.

All this is speculative in that I haven't looked at the code in
a number of years.

Bill Ross

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