AMBER Archive (2006)

Subject: Re: AMBER: fail to execute addles

From: Carlos Simmerling (carlos_at_csb.sunysb.edu)
Date: Mon May 15 2006 - 11:59:29 CDT

it's probably a good idea to equilibrate without LES first,
and get the density, etc OK then use addles. If you do
that you'll want to go back to using "rcvb" as you had before.

David A. Case wrote:
> On Mon, May 15, 2006, pang zhao wrote:
>
>
>> | peek_ewald_inpcrd: Box info not found in inpcrd
>>
>
> Did you set the system up as a periodic system in LEaP? Does everything run
> well before you try LES?
>
> You can manually look at the bottom of the inpcrd file to see if the box
> information is there. It probably is not, and you will have to narrow down
> the reason for its absence.
>
> ...dac
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