How delocalization energy E(2) is correlated with structure stability in NBO analysis?

Hi guys, I am doing NBO analysis of my system of interest and I m taking the highest value of E(2) from output file which supposed to give the strongest stabilization but I have few queries in...

09 October 2019 327 1 View

How to calculate the uncertainty in excited state lifetime measurement?

Hi Can anyone tell me how to calculate extent of uncertainty in lifetime associated in the excited state lifetime(fluorescence decay) evaluation? Thanks in advance

02 March 2019 3,391 1 View

How to Calculate change in dihedral with time in gromax?

Hi, I have calculated dihedral of my amino acid residue by' gmx angle -f traj_comp.xtc -n ANG.ndx -od ang2.xvg -type dihedral' but it gives intensity vs dihedral plot. I want dihedral vs time...

05 June 2018 3,573 0 View

How 4-fluoroindole and 5- fluoroindole differ energetically?

I have measured fluoresence spectra of 4-fluoroindole and 5-fluoroindole in alcoholic medium at room temperature. The fluorescence intensity of 4-fluoroindole is reduced ~100 times than that of...

01 February 2018 9,847 6 View

How to determine solvation time correlation function Cs(t) by MD simulation?

Hi, I am a novice in MD simulation. I want to calculate solvation time correlation function Cs(t) by MD simulation but I don't know the procedure.Can anybody help me ? Thanks in advance

01 February 2018 3,444 5 View

What to do when error is coming like bond length not finite in MD simulation?

in 5 ns final mdrun in MD simulation after 1.9 ns system exits & error coming like bond length not finite. I have reduced the dt from 2 fs to 1 fs in md.mdp file and 500 ps of NVT NPT...

10 November 2017 4,357 4 View

What is the reason behind the structered shape in emission maxima of some aromatic amino acids in some solvents?

06 July 2017 4,287 2 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

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

fatal error

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

fatal error

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

fatal error

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

What kind of fluid could I use for a pitfall trap that also does not invalidate molecular testing?

Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...

03 March 2021 5,978 5 View

Polymer composites suddenly solidifies?

I am making polymer composite by solvent mixing method. When I am trying to add filler solution in polymer solution it quickly get solidified. How to make them then uinform? It doesn't give time...

03 March 2021 7,540 4 View

Does the pressure(-600 mmHg) affects pH?

When I conducted the degassing experiment using decompression under anaerobic condition(and I used ferrous based chelating agent), the oxidized ferric were observerd. So, could you tell me the...

03 March 2021 4,892 5 View

What solvent can I used for Paal Knorr reaction between 6-amino hexanoic acid and 2.5 hexanedione?

I am try to make the Paal Knorr reaction between 2.5 hexnedione and 6-amino hexanoic acid, my problem is type of solvent to use, because 6-hexaminohexanoic acid is soluble in water but I am not...

02 March 2021 4,443 2 View