[gmx-users] Is it flexible water or all the bond, angle fixed? what is the potential energy in Gromacs 4.5 using OPLSAA

MD 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;
 
define =
 
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?
 
 
Best regards
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