subject:"\[gmx\-users\] energy\-grps specification in mdp \-regd"

Re: [gmx-users] energy-grps specification in mdp -regd

2012-07-28 Thread Mark Abraham

On 28/07/2012 4:49 PM, Rajitha Tatikonda wrote: Hi, I am intending to calculate binding affinity using Linear Interaction method (LIE method) for which I need to perform two simulations for given ligand both in free and bound states and get the values of Electrostatic and Van der Waals Interacti

[gmx-users] energy-grps specification in mdp -regd

2012-07-27 Thread Rajitha Tatikonda

Hi, I am intending to calculate binding affinity using Linear Interaction method (LIE method) for which I need to perform two simulations for given ligand both in free and bound states and get the values of Electrostatic and Van der Waals Interaction energies of the ligand. I have done simulation