I have a question and I hope you can help me. I want to simulate a LJ-system in reduced units to reproduce the values of Mol. Phys. 78, 591-618 (page 595). I made my grompp.mdp, conf.gro and topo1.top (Please see attached file) and I simulated the system and I got the value close to the rigth pression, but the answer was wrong for the potential (I got almost the potential but times 1000). I tried various other values and I got the same thing. I don't know where the error is? . What i did is:
- grompp.mdp.- I set up reduced temperature= 5, rcut-off =4 (rvdw), and Temperature coupling = Berendsen.
- conf.gro.- reduced density = 0.4 (864 atoms and box size 12.92660x12.92660x12.92660) I generated the initial positions as SC also in reduce units (simple cubic).
- topo1.top.- I set up epsilon=1, sigma=1 and mass=1, following the manual reference.
P.S.: gromacs gives the pression in bar ===> presion [in reduced units ] = 16.6054*pression (in md.log file)
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Cheers,
Paul CARDENAS LIZANA
[EMAIL PROTECTED] / [EMAIL PROTECTED]
National Tsing Hua University (清�A大�W)
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I appreciate your help. Thanks!
Os agradezco la ayuda. Gracias!
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