Re: [gmx-users] simulation_time[Nikita Bora]

On 5/26/16 7:16 AM, SAPNA BORAH wrote: That seems quite clear nw.. thanks.. :) so a slight deviation from values rvdw=1.4 to rvdw=1 and r coulomb=1.4 to r coulomb=1 wont matter much unless its experimentally validated That's not a "slight" difference and can, in fact, undermine the entire

Re: [gmx-users] simulation_time[Nikita Bora]

That seems quite clear nw.. thanks.. :) so a slight deviation from values rvdw=1.4 to rvdw=1 and r coulomb=1.4 to r coulomb=1 wont matter much unless its experimentally validated Sapna Mayuri Borah c/o Dr. A. N. Jha Research student Tezpur University, India On Thu, May 26, 2016 at 1:59 PM, Mark

Re: [gmx-users] simulation_time[Nikita Bora]

Hi, A report written by the people who designed the method that describes how they used it *is* a direct way to know the values to use. People they often publish with are also probably pretty reliable. Even better still are the people who show why their parameter choices work. The models didn't

Re: [gmx-users] simulation_time[Nikita Bora]

hi... So there is no direct way to know the values to be used . however the last line is still unclear... Sapna Mayuri Borah c/o Dr. A. N. Jha Research student Tezpur University, India On Fri, May 20, 2016 at 12:00 PM, Tsjerk Wassenaar wrote: > Hi Nikita, > > It's not like

Re: [gmx-users] simulation_time[Nikita Bora]

Hi Nikita, It's not like there's a range to take a minimum from. It's this with this force field and that with another. Any deviation will alter the behaviour of the force field, and you'll have to show that the result is valid, either by running tests, or by referring to a paper that has results

Re: [gmx-users] simulation_time[Nikita Bora]

Thanks Tsjerk That was really a good explanation. And it helped me out a lot. Still,I would like to know what are the standard values for these parameters as somewhere rvdw=1 and somewhere rvdw=1.4 is used. As earlier it was mentioned that with different force field different value is used so is