[gmx-users] any alternative methods?
mailmd2011 at gmail.com
Wed Aug 22 07:34:18 CEST 2012
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.
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.
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