Re: example 1 problems

From: James W. Caldwell <>
Date: Tue 17 Sep 2002 07:24:30 -0700 (PDT)

Many of us use modified leaprc files frequently, having to
"source leaprc" is a great way to keep aware of exactly
what force field and/or modifications we are using.

Personally, I think this is a vast improvement over
hardwired (invisible location) parameter loading.

This is similar to having to specify the basis set in
a quantum mechanical calculation...ALL QM programs require
explicit basis set specification in the input.


On Tue, 17 Sep 2002, Alicia Hopkins wrote:

>On Mon, 16 Sep 2002, David A. Case wrote:
>> you probably need to source a leaprc file, e.g.:
>> source leaprc.ff94
> When I specify the leaprc location in the search path; must I do this
>every time I invoke teLeap? Surely there is a shortcut!
> The leap.log file lives in the test directory; I think this is a problem
>too, how should I go about fixing this?

James W. Caldwell                         (voice) 415-476-8603
Department of Pharmaceutical Chemistry    (fax)   415-502-1411  
Mail Stop 0446                            (email)
513 Parnassus Avenue                      
University of California                  
San Francisco, CA 94143-0446               
Received on Tue Sep 17 2002 - 07:24:30 PDT
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