Gromacs hybrid pair style usage?

I want to use two pair potentials acting on one atom type. In lammps it can be done using pair_style hybrid. Is their anyway to use the same in gromacs as well. I tried some options using charge...

03 April 2018 5,794 0 View

THF+ water liquid simulations using Trappe force field and SPC/E?

I want to simulate water and THF in various compositions to see the phase diagram. I started simulating the system by considering water - SPC/E model and THF - TraPPE-UA model using gromacs...

02 March 2018 3,874 0 View

THF+ water liquid simulations using Trappe force field and SPC/E?

I want to simulate water and THF in various compositions to see the phase diagram. I started simulating the system by considering water - SPC/E model and THF - TraPPE-UA model using gromacs...

02 March 2018 9,307 0 View

I want to use OPLS/UA force field for methyl cyclohexane?

I want to use OPLS/UA force field for methyl cyclohexane in gromcas. Can anyone tell me how to get itp file for it? I tried with acpype but it is giving only AA itp file. I have also tried with...

10 November 2017 2,548 3 View

How to normalise data on OPM package from R Studio ?

Good afternoon, I recently used OmniLog from BIOLOG for my experimentations : I tested the metabolism of different strains on 2 types of plates. I have 16 strains of 3 different groups...

02 March 2021 3,584 1 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

How to plot the probability paper of Gumbel distribution using R programing?

In R-studio, there are many commands of Gumbel package. Arguments are also different. I`m asking about the alpha parameter of the Copula which must be greater than 1. If this is the one used to...

25 February 2021 5,229 3 View

Has anyone had luck using cell lines other than HEK 293 (such as COS1) to package lentivirus?

I am looking to package lentivirus in endothelial cells but I am opposed to using 293 cells due to personal ethics regarding the source. I have done some reading and saw that COS1, COS7, & CHO...

25 February 2021 3,030 1 View

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25 February 2021 5,713 1 View

Implementation of chance-constrained optimization problem via scenario approach?

23 February 2021 7,826 2 View

Fictitious Boundary Meshing Method (FBM) in Commercial FEA software?

Is it possible to implement FBM in a commercial FEA software package, such as FEMLAB, COMSOL, or open source software like Moose?

22 February 2021 2,968 1 View

Are there packages (R or Python) for simple models (bucket?) to assess soil water content?

Hi everyone. I am researching droguht effects on soil water drought. I am looking for already implemented functions in R or Python to estimate soil water content from precipitation,...

21 February 2021 2,084 1 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...

21 February 2021 3,198 2 View

Using the Pfaffl method: Is it possible that the ratio of the calibrator does not equal 1?

Hi all, I have a question regarding calculations using the Pfaffl method. I have 3 groups per experiment: 1 control group (calibrator) and 2 treatment groups with 6 to 7 biological repeats per...

19 February 2021 8,351 2 View