AMBER Archive (2004)

Subject: Re: AMBER: Cartitian Restraint Error

From: Jiten (jiten_at_postech.ac.kr)
Date: Sun Jan 25 2004 - 19:36:24 CST

Hello,

I check as per your instrction. In the src/sander directory.

csm10|/theo10/jiten/amber7/src/sander:119> grep -i 'PROPF' *.f
rgroup.f: COMMON/PROPF/JGRAPH(31),JRESNM(31),JSYMBL(31),JTREE(31),ISRCH
rgroup.f: COMMON/PROPF/JGRAPH(31),JRESNM(31),JSYMBL(31),JTREE(31),ISRCH

This is the only two lines I fould which is already been modified.

Anyway, it works fine for menow if I divide into groups having less than 11
atomtypes in each of the group,

Thanks for your mail,

Best wishes,

Jiten

----- Original Message -----
From: "Bill Ross" <ross_at_cgl.ucsf.edu>
To: <amber_at_scripps.edu>
Sent: Monday, January 26, 2004 4:39 AM
Subject: Re: AMBER: Cartitian Restraint Error

> > 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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