[gmx-users] any alternative methods?
Mark.Abraham at anu.edu.au
Wed Aug 22 07:44:48 CEST 2012
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.
> 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
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.
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