Hi Mark,
Thank you very much for your reply. It seems to me very strange what
happens precisely because the equilibria of Temperature and Pressure were
realized to me to look with success during time of equilibration of almost
10 ns for the case of NVP that allowed a equilibration of the pressure
P.D.: In the first paragraph I mean the phase transition temperature
2017-01-02 12:40 GMT-05:00 Romulo Leoncio Cruz Simbron <
romulocruzs...@gmail.com>:
> Hello Gromacs User
>
> I have done a molecular dynamics of no bonded, Lennard Jones of 100
> molecules of argon in a box.
Hello Gromacs User
I have done a molecular dynamics of no bonded, Lennard Jones of 100
molecules of argon in a box. The steps followed have been:
1. EM
2. NVT-100K
3. NVP - 1 atm
4. Annealing 100k to 25K with NVT and NVP
I have noticed that in the enthalpy diagram the phase transition
