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 current problems in which fewest switch surface hopping method is being applied?

Tully's fewest switch surface hopping method is a semiclassical method to study electronic transitions. This theory is still relevant and can be used to study different problems. Please let me...

08 September 2015 5,447 0 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

After a reference from Int J Body Compos Res, can any body help?

Hi, I am after the reference below, my library says it cannot obtain a copy either locally or internationally, any help appreciated! Chris Wang ZM, Heshka S, Wielopolski L, Pi-Sunyer FX, Pierson...

03 March 2021 6,193 1 View

Irradiation data for JAPAN?

Hi, Could you help me to get the latest (2019, 2020) solar resource data for a particular site in JAPAN? PV GIS and NSRDB data are not in reach to JAPAN, I'm looking for some other database for...

03 March 2021 961 3 View

Do we need to write protocol for a second study of a systematic review that has been registered and published?

I have conducted and published a systematic review and meta-analysis research with the topic related to public health and health pomotion (protocol was registed in PROSPERO). Now we want to...

03 March 2021 8,920 3 View

Ideas for Phd's Thesis on pricing (Marketing)?

Hi everyone, I'm studying Marketing and I would like to write my PhD thesis on the topic of pricing. Any specific ideas?

02 March 2021 9,706 5 View

How to write a scientific report?

We are analysing scientific reports at University in great detail, so I wanted to find a scientific report about how to write a scientific report. Including detail such as what information to put...

02 March 2021 7,602 4 View

Could any one guide me, to write research proposal for grant? ?

We have one plant, the local people using this for controlling blood sugar, the toxicity and antidiabetic activity of the plant is not reported yet, please guide from whag should be the process ?...

02 March 2021 2,300 1 View

Energy minimization in LAMMPS using NVT ?

How do I do energy minimization in lammps with NVT ensemble ? I am using the following command and it does not seem to work. It stops at extremely high energy and gives me the error zero search...

01 March 2021 2,294 3 View

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01 March 2021 3,905 5 View

How to Balance Bench work with Reading and Writing?

I am a second-year grad student. I am finding it difficult finding time to read literature and write (things like qualifying exam, thesis, grants). I find myself so busy with bench work that I...

01 March 2021 3,325 4 View

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View