On 22/08/2012 3:34 PM, Albert wrote:
On 08/21/2012 08:25 AM, Mark Abraham wrote:
Since that calculation is one of the main purposes of GridMAT, I'd
suspect you're comparing two different quantities, or not calculating
one correctly.
Mark
--
I am very curious about this. The initial ALP for my equilibrated POPC
system is something around 67 which is close to experimental data. I
use g_membed insert a 300aa into the membrane and I equilbirate the
system with 20,000 step minimization+ 0.6 ns NVT+40 NPT. All
simulation were performed with both latest Slipids FF and CHARMM36 FF.
But either forcefield can get a satisfied ALP for the membrane/lipids
system.
I don't see how this relates to your claim that you computed a value
with GridMAT that doesn't relate to a value computed some other way.
Mark
--
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