Re: [gmx-users] Constraining starting configuration in Coarse-Grain Simulation

Hello, Thanks for your reply. Regards, M. Chakraborty On Mon, Aug 7, 2017 at 4:56 PM, Mark Abraham wrote: > Hi, > > Ok, I didn't understand you because I didn't have enough information yet. > IIRC your topology will still have to specify the constraint bond length, >

Re: [gmx-users] Constraining starting configuration in Coarse-Grain Simulation

Thank you for your response. I did not have tabulated potentials for bonded interactions. I had tabulated potentials only for non-bonded interactions. I had set constraints to be all-angles in my mdp file. I will try using "constraint" interaction explicitly in my topology instead of converting

Re: [gmx-users] Constraining starting configuration in Coarse-Grain Simulation

Hi, Tabulated bonded interactions are the opposite of constraints. You can explicitly use a "constraint" interaction type in your topology, which sounds like a good start. See chapter five of the reference manual. Mark On Mon, 7 Aug 2017 01:24 Maghesree Chakraborty

[gmx-users] Constraining starting configuration in Coarse-Grain Simulation

Hello, I am trying to run a CG simulation with only non-bonded interactions. I have obtained the tabulated potentials for those interactions by force-matching using VOTCA. I want all my bonds and angles to be constrained as they are in the initial cg_conf.gro file. Since I do not have tabulated