hi i play MD simulation but, between temperature of nvt and npt is different.is this normal? if no whats factor of this? and why in this pictures rmsd in nvt is different to rmsd in npt state?
Hello,
For the temperature it's totally normal that you have slightly different values while using nvt or npt .
For the rmsd, are you sure that all the md simulation parameters are the same for both simulations ? (rcut etc ... )
Joseph
yes for rvdw and r coulomb in nvt and npt is 1.4.other question, in part of constrain in nvt and npt all bond select, i think its no good because some reference refer if we constrain angle bond its can causing some problems in simulation?whats your idea?
Of course, it's different. Temperature in MD is generated by a stochastic "thermostat" based on random numbers. (If I remember indeed).
Yes that is normal. One of the principal differences is In NVT, you expect pressure fluctuations, where as in NPT, the pressure is converged.
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