<br><br><div class="gmail_quote">On Tue, Jun 12, 2012 at 4:40 PM, rama david <span dir="ltr"><<a href="mailto:ramadavidgroup@gmail.com" target="_blank">ramadavidgroup@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>Hi Gromacs Friends,<br><br>I did NPT for 100 ps with folowing parameter <br><br>; Temperature coupling is on<br>tcoupl = V-rescale ; modified Berendsen thermostat<br>tc-grps = Protein Non-Protein ; two coupling groups - more accurate<br>
tau_t = 0.1 0.1 ; time constant, in ps<br>ref_t = 310 310 ; reference temperature, one for each group, in K<br>; Pressure coupling is on<br>pcoupl = Parrinello-Rahman ; Pressure coupling on in NPT<br>
pcoupltype = isotropic ; uniform scaling of box vectors<br>tau_p = 2.0 ; time constant, in ps<br>ref_p = 1.0 ; reference pressure, in bar<br><br><br>I got foolowing result by using g_energy <br>
<br>Energy Average Err.Est. RMSD Tot-Drift<br>-------------------------------------------------------------------------------<br>Pressure -3.99675 0.66 518.604 -2.89716 (bar)<br>
<br><br>Is it is right??<br>Is the system is equilibrated or I need to give more time ?????<br>
</blockquote></div> I am worried because of avg is -ve ...<br>