Suman Das

3 Questions 16 Answers 0 Followers

Questions related from Suman Das

How can I overcome the energy minimization problem in Choline Chloride+Urea mixture in Gromacs?

I am trying to simulate a mixture of Choline Chloride+Urea mixture with 33:67 ratio at 298 K. I have taken the force field of choline from this paper...

01 January 2015 9,551 1 View

Can anyone help clarify the confusion regarding the Force Field of Coumarin 153?

I am simulating a mixture of Acetamide+NaSCN+Coumarin 153 in gromacs-4.5.4. I have taken the force field parameters of Coumarin 153 from the following...

08 August 2014 7,946 15 View

How to calculate Incoherent Intermediate Scattering Function with dl_poly?

I have found that it is the spatial fourier transform of gs(r,t). But gs(r,t) is calculated at a particular time. So what time should I select? And then for the fourier transform which k value...

03 March 2013 7,439 11 View