AMBER Archive (2006)

Subject: Re: AMBER: LES error

From: carlos (carlos_at_csb.sunysb.edu)
Date: Sat Apr 01 2006 - 12:04:46 CST

the message means that your system is larger than the default size limits.
addles should have reported which value needed to be increased right
before the message about SIZE.BLOCK, so increase that values in the
SIZE.BLOCK file and recompile addles.

Claudia Steinert wrote:
> hello amber users,
>
> i try to use LES simulation for a part of a protein and get the following
> error in the output after having started addles:
>
> change SIZE.BLOCK and recompile
>
> Does anybody know, what is wrong?
>
> Thanks in advance
> Claudia
>
>
> ------------------------------------------------------------------------
>
> ~Crambin addles input file
> file rprm name=(crm_addles.top) read
> file rcrd name=(crm_addles.crd) read
> file wprm name=(crm_addles1.top) wovr
> file wcrd name=(crm_addles1.crd) wovr
> ~
> action
> ~
> omas
> ~
> ~AS im loop pro19-pro22, genommen wird als 1.copy arg17-ala24 und als 2.copy (side chains) der eigentliche loop
> ~
> spac numc=5 pick #mon 17 24 done
> spac numc=2 pick #sid 19 19 done
> spac numc=2 pick #sid 20 20 done
> spac numc=2 pick #sid 21 21 done
> spac numc=2 pick #sid 22 22 done
> *EOD

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