AMBER Archive (2007)

Subject: Re: AMBER: refc error

From: Davide Moiani (moiani_at_scripps.edu)
Date: Mon Jul 16 2007 - 19:03:42 CDT

Hi ,
when you use a restrain and you have ntr=1 sander request you -ref .crd

$AMBERHOME/exe/sander.1cpu -O -i min1.in -o min1.out -p taxol.prmtop -c
 -r min1.rst -ref taxol.inpcrd
Can you try that line if it works.

Davide

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>Date: Mon, 16 Jul 2007 16:56:11 -0700
>From: "Lili Peng" <lilipeng_at_gmail.com>
>To: amber_at_scripps.edu
>Subject: AMBER: refc error
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>Dear all,
>
>I am having trouble running a restrained energy minimization on an organic
>molecule. When I try to run it in Sander, I type in:
>
>" $AMBERHOME/exe/sander.1cpu -O -i min1.in -o min1.out -p taxol.prmtop -c
>taxol.inpcrd -r min1.rst "
>
>My min1.in consists of:
>
>" Initial minimization of structure
>&cntrl
> imin=1, maxcyc=200,
> ntpr=10,
> ntr=1,
> ibelly=1,
> bellymask=':1-20',
>/
>"
>However, when I try running the minimization, I get the error:
>" Unit 10 Error on OPEN: refc"
>
>I Googled this problem, and I get some hits about specifying a refc file.
>How do I go about doing so?
>
>Thanks in advance,
>Lili

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