[gmx-users] Regarding NVT & NPT ensemble

ajani haresh ajaniharesh at gmail.com
Tue Jan 10 15:14:30 CET 2012

Dear Sir,

I am new user in Gromacs. I am using Gromacs  for protein-ligand complex.
If I am not wrong MD simulation have three part.
1. Energy Minimization
2. Equilibration  phase
3. Production phase

After EM minimization we run Equilibration using (NVT & NPT ensemble).

I have little sily question in MD simulation.

1. In Protein-Ligand complex compulsory we have to run NVT & NPT ensemble ?

2 shall we run without NPT ensemble MD production phase ?

3. If we use both ensemble in production phase system might be NVPT like
during production phase.

4. If we run only without NPT ensemble during production phase its affect
MD simulation ?

Thanks and Regards,

Haresh Ajani
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