<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><div>Dear GROMACS users and developers,<br><br>I am running MD simulation of lipid self-assembly with total of 53 molecules in a 1000 nm3 cubic simulation box with spc216 as the solvent. After minimization i ran constant NPT MD equilibration up to 1 ns (just to make sure) for the system to have suitable volume and density before running with NVT. After the equilibration, i observed the potential energy and it looked fine. So i took the volume of the equilibration trajectory which then was 1025.51 nm3 as my new box volume. Then i ran 5ns of constant NVT MD simulation. After simulation i checked the pressure of the system throughout the simulation and found that the average pressure of the system from g_energy was -12.7856 bar. The xvg file demonstrated that the pressure fluctuate very high from
about 100 to -100 troughout 5 ns. I am still not familiar with this situation but i believe that negative value of pressure is not a good thing. Can anyone kindly help me tell what's wrong with my simulation? Suggestion and comments are greatly appreciated. Thank You.<br><br>Alif<br>Department of Chemistry,<br>Faculty of Science, <br>Universiti Putra Malaysia<br>43400 UPM Serdang, Selangor,<br>MALAYSIA <br></div></div><br>
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