On 14/06/2011 5:10 PM, Ravi Kumar Venkatraman wrote: > > > Dear Sir/Madam, > Please help me to find that why we need to > run NVT and then NPT in equilibriation run and not the vice-versa. See http://www.gromacs.org/Documentation/How-tos/Steps_to_Perform_a_Simulation Mark