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Vasudevan Venkateshwaran

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07/13/2010

05:28 PM GROMACS Bug #464: g_velacc in gromacs-4.0.7 seems to be producing some erroneous result.
Hi, Yeah I managed to get the correct curve with gromacs 3. Thanks a lot.

07/10/2010

06:04 PM GROMACS Bug #464: g_velacc in gromacs-4.0.7 seems to be producing some erroneous result.
Created an attachment (id=488)
plot comparing result from gromacs 3 and gromacs 4
06:03 PM GROMACS Bug #464 (Closed): g_velacc in gromacs-4.0.7 seems to be producing some erroneous result.
The velocity auto correlation function was calculated using g_velacc for a waterbox containg 213 spc/e water molecule...

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