[gmx-users] forces on water spce due to settle

Sikandar Mashayak symashayak at gmail.com
Mon Apr 18 05:21:42 CEST 2011


When water is modeled using SPC/E along with Settle for bond-constraints,
then in trajectory file do the forces on water atoms contain any
contribution from bond-constraints or only forces due to non-bonded
interactions with other water molecule atoms are written?

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