[gmx-developers] Velocities to start leapfrog

[Pablo Campomanes]

Dear gmx-developers,

After having a look to gromacs source code for quite a long time, I am  
still wondering in where initial velocities generated using the grompp  
utility (I assume v(t0)) are shifted to v(t0 - dt/2) in order to start  
the leap-frog algorithm in "update.c"

Could anybody shed some light in this issue?

Thanks in advance for your help,

Pablo

_____________________________________________
Pablo Campomanes
Laboratory of Computational Chemistry and Biochemistry
BCH 4118 EPF Lausanne
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