Hi Everyone, I was doing MD with SPC waters and found something which i am not sure how to explain.
I made a box of SPC water of dimension 4x4x4 nm^3 and filled with water using grenbox . I then did a nvt simulation at 300 K for 1 ns . I used berendsen coupling and Reaction - Field for coulomb interaction. Cut off were all set to 1 nm. Temperature did converge to 300 K. After this i turned of nvt and did nve with RF-zero for another ns. Energy was well converged during this (RMSD < 0.1 %). Temperature was also around 304 K (RMSD < 1%). But the pressure was 1.1 Kilobar with a fluctuation of 20 % . I don understand this, shouldnt this be around 1 bar ? Could some one suggest whats on ? Thank you, amit
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