[gmx-users] to know about constraints
aniksen at csmcri.org
Tue Jun 19 19:28:56 CEST 2012
Dear gromacs developers,
This is Anik. For a certain work with nonbonded interactions with alkali halides and water, I need to constrain some specific atoms in the energy minimization step. Is there any option to constrain the atoms in a specific calculation. The water molecules and other atoms may be in movement during the calculation.
Thanx in advance
CSIR-Central Salt & Marine Chemicals Research Institute,
Gijubhai Badheka Marg.
Bhavnagar, Gujarat 364002
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