[gmx-users] Is it flexible water or all the bond, angle fixed? what is the potential energy in Gromacs 4.5 using OPLSAA
ptf1242 at 163.com
Wed Apr 27 02:49:07 CEST 2011
Hi gromacs experts,
I used gromacs 4.5.3. my system has only spce water, no other types.
In .mdp file,
I used the following parameters;
constraints = none
constraint-algorithm = Lincs
Can u tell me Is it flexible water or all the bond, angle fixed using the above setting?
what is the equations of potential energy in Gromacs 4.5 using OPLSAA?
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