7 Questions 28 Answers 0 Followers
Questions related from Sk Jahiruddin
I want to use wB97XD functional to study some non-covalent interactions. I want to know if I can use the functional in NWChem. I have the access to both 6.5 and 6.3 version. Please help.
22 November 2014 9,480 2 View
I want to perform a molecular dynamics simulation for an unnatural base pair inside DNA. I have done the parameterization of individual base pairs, terminating the pair-sugar junction by methyl...
28 October 2014 2,044 6 View
I want to perform a basic level of molecular dynamics with some unknown residue to check the stability of the molecule in 300K with aqueous environment. My study would be simple with no complex...
25 September 2014 9,074 11 View
I'm trying to use IOp(3/107=0400100000,3/108=0400100000) with wb97 functional in gaussian 09, but I get error termination every time. nThT2=3 NYI in PrismS.Error termination via Lnk1e in...
12 September 2014 7,810 3 View
While performing Adaptive Bias Force method free energy calculation in NAMD we divide our region of PMF (Potential of Mean Force) in different windows and then merge the .pmf files performing...
25 August 2014 7,439 3 View
Recently another unnatural base pair d5SICS-dNaM has been reported to be self replicating ( Nature 509, 385–388 (15 May 2014)). The crystal structure of the pair has been solved (PDB code 4C8K to...
19 August 2014 7,840 1 View
I'm optimizing DNA base pairs in gaussian. I have optimized base pairs individually and in pair both. Right now I want to find the basis set superposition error in those optimization.
13 August 2014 834 2 View
