Re: [gmx-users] Representing bond coupling function form in a flexible water model

2011-07-11 Thread Mark Abraham
On 12/07/2011 1:12 PM, WU Yanbin wrote: Dear GMXers, I'm trying to implementing a flexible water model in "Gordillo, M.C.; Marti, J. /J. Phys.: Condens. Matter/ *2010*, /22/, 284111" using GROMACS. The intra-molecular water potential has the following form: V=D{[1-exp(-alpha*r1)]^2 + [1-exp(-

[gmx-users] Representing bond coupling function form in a flexible water model

2011-07-11 Thread WU Yanbin
Dear GMXers, I'm trying to implementing a flexible water model in "Gordillo, M.C.; Marti, J. *J. Phys.: Condens. Matter* *2010*, *22*, 284111" using GROMACS. The intra-molecular water potential has the following form: V=D{[1-exp(-alpha*r1)]^2 + [1-exp(-alpha*r1)]^2} + k_a /2 *r3^2 + k_a*r3*(r1+r2