Dear all,
I'm trying to carry out metadynamics for a cyclic dimer system using Cp2k . I want to use center of mass to center of mass distance as my collective variable. Can anyone suggest me how to do it in the COLVAR subsection ?
Thank you.
Hello! I'm trying to get crystal of a compound which is having hydrogen bonding. thus, I'm trying to get crystals using polar aprotic solvents. Among those, the compound is completely soluble in...
23 April 2024 5,550 0 View
Fast publication Scopus/SCI journals for digital image encryption-related works.
06 April 2024 9,906 0 View
What are different ways of modelling and simulation of cascade refrigeration cycleusing natural refrigerants on MATLAB without using simscape ? How to write program for it and connect MATLAB...
02 April 2024 487 2 View
I don't see an exact rsolv value for non linear molecules or even linear molecules as such.
12 March 2024 9,069 0 View
GIS integrates spatial data with other data types to provide comprehensive insights into the geographical aspects of tourism. What data types pertatining to tourism studies can be synthesized with...
06 March 2024 5,015 1 View
Hello! I have synthesized a new material, however I'm currently struggling with getting the proper structure of the compound. I have done only powder XRD and FT-IR. I'm planning to get a single...
18 February 2024 2,932 4 View
We are currently in the process of developing a model to predict the energy consumption of a building using machine learning
10 February 2024 7,928 4 View
I'm doing Buchwald Hartwig amination and as a catalyst can I use palladium chloride instead of palladium acetate? What can be the possible issues that can come up for this change?
17 January 2024 2,074 4 View
I'm not able to solve a problem in fullprof software. When I'm running the program, its showing "program interrupted". Can anyone help me to solve the problem please?
11 January 2024 6,182 5 View
I wanted to compare both these approaches in context of sustainable tourism development for Himalayan tourism.
13 December 2023 455 1 View
Hello everyone, I am running DFT with CP2K software at 1200 K, 1 bar with a periodic system of 64 Al atoms + 2 CO2 atoms. However, I am seeing my temperature slowly increase to >4000 K and my...
22 July 2024 3,177 0 View
I am trying to perform a geometry optimization (GEO_OPT) of a FCC 111 Pt_{0.5}Au_{0.5} bimetallic surface (10x10x3) generated from ASE, with a lattice parameter of 3.9 A∘A∘ in CP2K. However, after...
18 March 2024 3,328 2 View
Can you explain meaning of slow collective variables ? Thank you
24 January 2024 487 0 View
Hello dear Quantum Chemists, I would like to run a metadynamics simulation for a hydrogen bonded complex using orca software. I would like to get the delta_G for the hydrogen bond. Is there anyone...
13 November 2023 5,969 2 View
When I perform Born-Oppenheimer Molecular Dynamics (BOMD) simulations of small organic clusters using the CP2K software in NVE condition, I notice that running multiple simulations from the same...
30 October 2023 5,134 3 View
Hello, I am a beginner in molecular dynamics, and am considering to use Metadynamics to address one of the questions about protein structure in my research. I would appreciate if the RG community...
09 October 2023 5,603 1 View
I am new to CP2K. I want a complete tutorial for the metal, which includes how to generate input files, and how to visualize the input files.
15 August 2023 2,490 0 View
Hello Everyone, I am trying to optimize a system using CP2K. I am little bit confused about choosing the R_cutoff in the section of Pair potential of van der waals calculation. I am using D3 for...
28 July 2023 2,755 1 View
Hi , I am running H2O-256, and H2O-dft-ls.NREP4 dataset from QS , QS_DM_LS benchmarks in CP2K application , although I am able to successfully run the benchmark but I want to know to check for...
16 July 2023 9,368 0 View
Hello all, I am using CP2K software for free energy calculation from metadynamics. My problem is it generates a lot of files without giving much information regarding them. Can anyone help me out...
15 March 2023 2,223 0 View