[gmx-users] Converging the system to 300K and 1bar

[Gaurav Saraf IDD M Tech Biochem. Engg, IIT (BHU)]

Dear gromacs users,

I am doing a protein-peptide interaction...
when I do NVT (300K) and NPT (1bar) for 200 ps I get the following results
using g_energy

Temp.         299.8 K
Pressure-   -1.7bar

Should I go ahead with MD or should I increase my timings for equilibrating
the system? And if I have to increase the timing, is there a way to run the
nvt or npt from previous obtained files?

Thanking you,

Regards,
Gaurav Saraf.
IIT BHU.