[gmx-users] High Temprature MD with scaled params

Sai Pooja saipooja at gmail.com
Sat Nov 6 23:21:58 CET 2010


I have scaled the non-bonded parameters(charges and epsilon) of tip3p atoms
in ffnonbonded.itp file(charmm forcefield). They are scaled by a ratio of
3/5. The simulation is then run at 500K for the protein water system. The
temperature exploded after first 20 steps. This does not happen if I run the
simulations with the unscaled parameters. I have also tried this with T=400
and temperature remains stable.


Quaerendo Invenietis-Seek and you shall discover.
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