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
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Received on Thu Aug 16 2012 - 14:30:03 PDT
