How to calculate free energy change from pw.x output and used it for ORR associative mechanism?

Hello everyone I have pw.x outputs for different intermediates in ORR reaction (OOH dissociation mechanism). I would like to see the effect of electrode potential on reaction free energy. I have...

11 December 2017 911 2 View

Can anyone suggest me how to solve the issue related to NEB in quantum espresso?

Dear All I am learning to perform simple NEB (H2+H=H+H2) calculation using quantum espresso. Based on the information in the link (...

01 February 2017 9,606 0 View

How to visualise the optimized structures with the Quantum espresso ?

I have optimised few structures in QE and trying to visualise it in VESTA. However after converting the final optimised coordinates into .mol or .vasp (which is compatible for...

09 October 2016 3,669 6 View

Gaussian Error "CPHF failed to converge in LinEq1"?

04 May 2015 8,596 2 View

Why in industry enzyme catalytic process preferred for the production of rare sugars instead of inorganic catalysts?

Though there are different type of homogeneous (Mo, Ni) and heterogeneous (zeolites) catalysts are available for the production of rare sugars from bulk sugars, but still industries prefers...

09 October 2014 8,849 8 View

Can some one help me to overcome this error: Consistency failure #1 in Separa?

I've started transition state calculation (hydride shift-glucose isomerization) using water as dielectric medium at 350K. For this calculation I'm using split basis set (diffusion function basis...

03 April 2014 2,677 2 View

Is the obtained activation energy (42kcal/mol) considerable for keto enol tautomerization?

I've calculated the energy barrier for keto enol tautomerization of glyceraldehyde by using a Bronsted Acidic site (SiOH) of Al-Zeolite. DFT based B3LYP theory level with 6-31g(d) basis set was...

01 February 2014 2,589 3 View

Can any one help me to solve this MP2 calculation error- Erroneous write?

I've submitted a MP2 calculations with 54 atoms (C H O Si and Ti) with dual basis set (6-31g and LANL2DZ) to optimize the structure. The program terminates with an error " Erroneous write. Write...

31 December 2013 418 13 View

What is the correct way to consider the energy of molecule in IRC calculations?

I have an IRC graph for one of the TS structure and it will give both reactant and product on either end of the IRC. I got some value after considering the energy difference b/n reactant and TS....

11 December 2013 3,482 5 View

How to solve this Gaussian error for Transition state calculation?

I've done with few TS structure (successful) calculation using hf/3-21g, but the same calculation terminate with error with split basis set (B3LYP/6-31g and LANLDZ). Can any one help me to solve...

11 December 2013 2,050 5 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

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

I am interested in medicinal chemistry field, which books are highly recommended to learn from?

I am at the beginner level in drug design and drug discovery, and I am interested to learn more about this field. Which books are highly recommended to start from and gives me all essential...

02 March 2021 8,437 2 View

How Relativistic effects is one reason for lanthanide contraction?

The Lanthanide contraction which is the decrease in ionic radii of the elements in the lanthanide series from atomic number 57, lanthanum, to 71, lutetium, is due to poor shielding of the 4f...

01 March 2021 2,272 4 View