[AMBER] Help with ncsu_abmd flooding mode

From: Fabrício Bracht <bracht.iq.ufrj.br>
Date: Mon, 27 Aug 2012 12:17:00 -0300

Hi. I am sorry to resend this, but I just want to make sure that you
guys received the email. I am worried because I had already two other
threads on the mail list and I don't know if things get mixed up or
not. So, again, I am sorry if this causes any inconvenience, but I
just wanted to make sure.
Thank you

Hello Amber folks.
Is it possible to use the LCOD variable with ncsu_abmd? If so, are the
min and max variables required?

Secondly. I am having some trouble with the mdin file for the
ncsu_abmd simulation. My file goes like this:
Parameters for qmmm md run
.....parameters for md simulation...
......parameters for the qmmm part.....
.....and the rest of the variables (this is what the first two
questions of the email adress)

Once I run sander, the following error show up on the mdout file.
 ** NCSU-Error ** : 'md_qmmm.in', line:25, col:1 : unexpected character

Line 25 is the that specifies: ncsu_abmd

Any help here would be great
Thank you
Fabrício Bracht

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Received on Mon Aug 27 2012 - 08:30:03 PDT
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