Re: [votca] Re: IBI for a polymer-water system

2015-10-28 21:53 GMT-06:00 Pallavi Banerjee : > Thanks a lot! > > Also, I see in all the tutorials that there's no Temperature coupling while > the iterations happen. I don't really understand the rationale behind this. > Aren't the iterations supposed to be

Re: [votca] Re: IBI for a polymer-water system

2015-10-29 10:58 GMT-06:00 Pallavi Banerjee : > Speaking of sd, would the results be affected a lot on using md integrator > with V-rescale as the thermostat? It depends on which results you mean. Certainly sd can lead to artificial dynamics, but stochastic

[votca] Re: IBI for a polymer-water system

Speaking of sd, would the results be affected a lot on using md integrator with V-rescale as the thermostat? -Pallavi Banerjee On Wednesday, October 28, 2015 at 12:25:34 AM UTC+5:30, Pallavi Banerjee wrote: > > Hello users, > > I intend to do IBI for both bonded and non-bonded interactions.