Is there any way to get enthalpy directly (i.e. without any manual calculation) from a VASP MD run?

I am doing a molecular dynamics simulation run in VASP 5.4. I need to get enthalpy of the system. I just want to get it directly from any of the output files from the VASP run, and not perform...

05 June 2018 6,050 1 View

What are the available computational software to simulating polymers under high pressure?

I am looking for recommendations for the available computational software that can help to study polymers, especially under extreme temperature and pressure conditions.

02 March 2018 1,115 1 View

What are the most efficient methods to study electronic transitions semiclassically?

08 September 2015 8,096 3 View

How to know the symmetry of a frequency mode of a molecule in Gaussian .log file?

I have a molecule which gets optimised in D3h symmetry. I have also done the frequency calculation of that molecule. However, the symmetry of the frequency modes do not get printed and shows a ?...

01 January 1970 584 6 View

How can I write the input file for EOM-CCSD calculation in Molpro?

I want to plot the adiabatic potential energy surfaces (ground and excited states) of a polyatomic molecule. For this, I want to do EOM-CCSD in Molpro. However, I can't do it. Please help.

01 January 1970 3,283 1 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

Can we classify HV and LV lines based on line length?

I have dataset which shows the length of power lines. I need to classify the lines based on the line length. Is there a rule to classify the High voltage (HV) and low voltage (LV) lines based on...

03 March 2021 4,116 4 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