>From ${AMBERHOME}/test/tip5p/prmtop:
*%FLAG MASS*
*%FORMAT(5E16.8)*
* 1.60000000E+01 1.00800000E+00 1.00800000E+00 3.00000000E+00
3.00000000E+00*
That's for TIP5P water atoms *O H1 H2 EP1 EP2*. I cannot understand
this. Not at all. At what point were virtual sites ever assigned any
mass--they would then be atoms, and the diffusion coefficient would be way
off (not to mention the system density).
Dave
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Received on Fri Jul 16 2021 - 01:30:02 PDT
