[gmx-users] potential under constrain application

gianluca santarossa gianluca.santarossa at unimib.it
Mon May 3 09:38:01 CEST 2004

Dear gmx,
   I'm wondering if application of LINCS algorithm changes the potential 
   In other words, if I calculate potential energy value U(X) of a 
particular set of coordinates X during an unconstrained simulation, and 
the potential energy U*(X) of the same set of coordinates X during the 
simulation of the same system, with the same parameters but adding LINCS 
constrains, will U(X) and U*(X) be the same?


More information about the gromacs.org_gmx-users mailing list