AMBER Archive (2002)

Subject: Re: example 1 problems

From: James W. Caldwell (caldwell_at_heimdal.compchem.ucsf.edu)
Date: Tue Sep 17 2002 - 09:24:30 CDT

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.

jim

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?
>
>Alicia
>
>
> 

-- 

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