Re: [gmx-users] NVE mdp

2010-04-01 Thread Erik Marklund
Mark Abraham skrev: On 31/03/2010 2:51 PM, Ramachandran G wrote: Dear gromacs users: I am using following mdp file as input for simulating the system with NVE ensemble. But when i check the 'Total energy', it doesn't seems to remain constant and keep decreasing. I am also Thus, you a

Re: [gmx-users] NVE mdp

2010-04-01 Thread Ramachandran G
Dear Mark: Thanks for your suggestions. I did equilibration for about 500ps but still there is energy fluctuation exist (as give below). Is this deviation is acceptable for NVE ensemble or still i need to equilibrate the system for some more picosecond. Energy Average

Re: [gmx-users] NVE mdp

2010-03-30 Thread Mark Abraham
On 31/03/2010 2:51 PM, Ramachandran G wrote: Dear gromacs users: I am using following mdp file as input for simulating the system with NVE ensemble. But when i check the 'Total energy', it doesn't seems to remain constant and keep decreasing. I am also Thus, you are not yet in an NVE

[gmx-users] NVE mdp

2010-03-30 Thread Ramachandran G
Dear gromacs users: I am using following mdp file as input for simulating the system with NVE ensemble. But when i check the 'Total energy', it doesn't seems to remain constant and keep decreasing. I am also giving some part of my output. Thanks for your help Rama title= W