[gmx-users] Re : Converting from AMBER to GROMACS

Michel Cuendet michel.cuendet at epfl.ch
Tue Apr 19 17:08:08 CEST 2005

Hi Jordi,

Independently of your velocity problem, if you are using gromacs 3.2.1, 
make sure that you have corrected the tip3p bug described earlier in 
this list. It's a very simple fix of files csettle.c and fsettle.f. If 
you haven't, you're gonna see your water start flowing...

Besides that, it seems to me that it would be much more time effective 
to restart the simulation with random velocities, and let it 
equilibrate again for one day... And think about this : a simulation is 
not properly continuous if the thermostat and barostat variables are 
not given.


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