I calculate Q factor in gas phase and solvent in several dyes, in some dyes Q factor increase in solvent, but in some dyes Q factor decrease in solvent, Why this results showed? what parameters have effect in change of Q factor quantities?
I do NBO calculation for NKX-2553. I want to calculate total resonance energy from second order energy lowering. How can I do it?
05 June 2014 2,121 5 View
I do NBO calculation for NKX-2553. I want to calculate resonance energy from second order energy lowering, how can I do it? Thanks.
05 June 2014 1,518 4 View
How to calculate the RMSD values for a MD simulation using MOE?
07 August 2021 0 0 View
When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.
16 June 2021 0 0 View
effect of double bond on the flexibility of polymers
07 April 2021 0 0 View
I am writing to request some information for making polymer color flakes. I would appreciate the help.
17 March 2021 0 0 View
Beginner level books. High level books. Analytical Number Theory. Algebraic Number Theory. Combinatorical Number Theory. Books about partitions. Books about primes.
03 March 2021 7,174 5 View
Hi all, I am validating a polyclonal antibody raised against human ANT4, through WB and ICC. In most of my controls, the antibody shows very little off-target binding, but when I pre-incubate the...
03 March 2021 5,999 3 View