Re: [AMBER] FW: Problem running the adqmmm test, one mdcrd file only

From: Dreab, Ana <>
Date: Sun, 7 Oct 2018 03:46:47 +0000


I am in $AMBERHOME/test/qmmm2/adqmmm_na+28water
I have commented out that line before sending out my first email. I have tried to modified the script and tried it on different systems. Every single time, I see all 4 mdout and mdinfo files and only adqmmm-6-4.mdcrd.001 and adqmmm-6-4.restrst.001.


-----Original Message-----
From: David A Case <>
Sent: Thursday, October 4, 2018 11:21 AM
To: AMBER Mailing List <>
Subject: Re: [AMBER] FW: Problem running the adqmmm test, one mdcrd file only

On Thu, Oct 04, 2018, Dreab, Ana wrote:
> I'm trying to run the test for the adqmmm provided in
> $AMBERHOME/test/... and even if it is specified in the groupfille to
> generate all 4 mdcrd and restrt files (see below) I only get one of
> each: adqmmm-6-4.mdcrd.001 and adqmmm-6-4.mdcrd.001, but all 4 mdout
> and mdinfo files.

I'm assuming you are in $AMBERHOME/test/qmmm2/adqmmm_h2o-box; if not adjust the following as needed:

The Run.adqmmm script cleans up after itself, removing a number of files; see line 105 of that script. Comment that line out if you want to see all of the files.


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Received on Sat Oct 06 2018 - 21:00:03 PDT
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