[gmx-users] volume in ensemble
dinadusti at yahoo.com
Fri Apr 6 09:41:20 CEST 2012
Dear GROMACS Specialists,
May I ask you to answer my question, Please?
I have several systems consist of water and different molecules (surfactant and etc. with same molecule number in all of them except water) that equilibrated them in NPT ensemble, I wanted to have all of systems with same volume, so adjusted their volume by variation of water molecules in each system and after equilibration, volume for all of them was same. (the same as experiment in laboratory)
After product simulation (NPT), volume for all of them changed, it is right but when I want to calculate density from center of mass of micelle by RDF, I need to volume that is different for each of systems. Is this a problem for me, when comparison of systems?
On the other hand, when I do product simulation in NVT ensemble, pressure change very much relation to P=1atm in equilibrium.
Please help me.
Thank you very much in advance.
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