Subject: Re: CCL:charmm size

From: Michael Crowley <[email-masked]>
Date: Thu, 12 Sep 2002 06:33:39 -0700

Dear Alice,
It may be that you are not recompiling from scratch.
Once the pref.dat is made in the build/<architecture>/ directory,
it is not overwritten with another install.com command.
If you want to be sure you are getting a new executable
with new keywords (such as XLARGE) in the pref.dat, you
should

mv exec/<architecture>/charmm exec/<architecture>/charmm_large
/bin/rm lib/<architecture>/*
vi build/<architecture>/pref.dat
   *** fix LARGE to be what you want ***
install.com <architecture> xxlarge

where <architecture> whatever machine you specify in the install.com

Or, make a new charmm tree and recompile there.

If this is not the problem, please elaborate on what you did 
to try to get the xlarge. 
Sincerely,
Mike
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Physical mail:   Dr. Michael F. Crowley
                 Department of Molecular Biology, TPC6
                 The Scripps Research Institute
                 10550 North Torrey Pines Road
                 La Jolla, California 92037

Electronic mail: [email-masked]
Telephone:         858/784-9290
Fax:               858/784-8688
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On Wed, 11 Sep 2002, Alice NgarKit Ko wrote:

> Hi,
> 
> I tried to compile charmm with different sizes but it gives me the same 
> Maximum number of ATOMS:     25140, and RESidues:       14000.
> 
> It doesn't matter whether I use xxlarge, large, medium or small.
> 
> Anyone knows why?
> 
> Thanks
> 
> Alice
> 
> 
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