(unknown charset) [AMBER] questions about the input file of MD process

From: <asakiayumikio.gmail.com>
Date: Sun, 13 Mar 2011 16:45:44 +0800

Dear AMBER Mailing List,

Today i come across a problem that which input file is correct or both are OK.


In some input files that amber tutorial provided, it is written as this:

xxxxx
ntb=2, ntp=1, pres0=1.0
tempi=300, temp0=300
xxxxx


while some in files neglect the pres0 and tempi parameters.

my question is do we really need two parameters to carry out the equilibrium simulation.


And since some tutorials suggest a section of density, my another question is do we need this section?



Best regards

asakiayumikio.gmail.com
2011-03-13
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Received on Sun Mar 13 2011 - 01:00:02 PST
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