Thank Ross,
I am new to Umbrella Sampling, It would be nice if I will get some help
from a nice tutorial. I searched but could not find a good one.
I have a query regarding the system complexity. Since I have limited
processors to run the job, shall I try Umbrella Sampling in implicit
solvent, will the results reliable?
Thanks,
On Fri, Jan 18, 2013 at 9:38 AM, Ross Walker <ross.rosswalker.co.uk> wrote:
> would take a good look in the literature at what people do in these
> situations. The issue with your 'control' is that you make no mention of
> timescale. The experimental data may indeed show that the peptide
> penetrates the membrane but does it give any indication of the timescale
> that this takes? If it is on the order of milliseconds then just running
> brute force MD is not going to work. One option would be to try some form
> of umbrella
>
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Received on Fri Jan 18 2013 - 01:30:03 PST
