Hi Fabricio,
Unfortunately the ncsu modules are beginning to fall out of use these days.
I have not seen many regular users post on this list in quite some time,
especially with regards to the abmd module. I can only suggest looking at
the source code. I'm sorry I can't offer any more information than that.
Regards,
Brian
On Mon, Aug 27, 2012 at 11:17 AM, Fabrício Bracht <bracht.iq.ufrj.br> wrote:
> 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
> Fabrício
>
> 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
> &cntrl
> .....parameters for md simulation...
> /
> &qmmm
> ......parameters for the qmmm part.....
> /
> ncsu_abmd
> mode=FLOODING
> monitor_file='abmd.txt'
> monitor_freq=50
> timescale=10.0
> .....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
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
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Brian Radak : BioMaPS
Institute for Quantitative Biology
PhD candidate - York Research Group : Rutgers, The State
University of New Jersey
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Received on Mon Aug 27 2012 - 09:30:03 PDT
