On Wed, Feb 19, 2014, Vu Truong wrote:
>
> I'm using Amber 11 and Amber 12 to study the contact angle of brine drop...
> Please be noted that I used the same force fields parameters for both
> simulations and also I ran with NVT.
There should be no difference between Amber 11 and 12, if you indeed run
with the "same force field". Our basic test cases have given identical
results to all printed digits for more than 15 years.
Are you sure your results are reproducible? If you do the same simulation
ten times (with either version), do you always get the same answer? Some
simulations are very sensitive to conditions (e.g. to random numbers in the
thermostat). That might be the case here.
If you really think there is a difference between the two codes (e.g. some
different defaults), try running a few steps with each setting ntpr=1 and
starting from the same coordinates. Look at the energies and changes
carefully to see if you can identify any sources of differences.
...dac
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Received on Wed Feb 19 2014 - 18:30:02 PST
