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  • Very beginner question - iRASPA Community
    Very beginner questionHi, my experience with RASPA is not great, but it took me a few weeks to set my system up properly, so I can share with you some advice: 1) in the force_field_mixing_rules def file you put the non-bonding interactions, which in your case probably means the Lennard-Jones epsilon and sigma values (yes, epsilon kb as given the SI) Pay attention to the cut-off defined in the
  • Parallelization of RASPA simulations with Golem
    Dear Professor Dubbeldam, Dear RASPA Users Community, We are Golem Golem is a project that aims at building the first truly decentralized supercomputer, creating a decentralized sharing economy of computing power Golem connects computers in a peer-to-peer network, enabling users (requestors) to rent resources of other users' (providers) machines, from PCs to entire data centers These
  • RASPA Simulations Directory not Found - iRASPA Community
    I have figured out how to properly name the RASPA_DIR variable to my home directory and so my home directory structure looks like this: amogh (home) - RASPA - RASPA_2 - RASPA2 (github repo) - venv Despite this, I tried running some of the sample simulations that come with the Github repo and hit a segfault when executing the run file
  • Charge equilibration for MOFs - iRASPA Community
    Charge equilibration for MOFsHi, thank you very much for your remark! So, in case when the number of framework atoms in output file and in cif do not match what could be done? As well, I noticed that program destroys the MOF connectivity in Framework_0_final_1_1_1 cif file Only final P1 file contains proper connectivity
  • Defining new molecules for RASPA MC Calculation
    Defining new molecules for RASPA MC CalculationQuote from: dubbelda on July 14, 2020, 12:48:35 PM The positions are relative to each other In the output file you can see that it reorients the molecule anyway (according to the matrix of inertia) Dear Dubbelda But is this ok for me to define the pyridine´s atoms in such a way? Allow me another question I want to prepare an MFI zeolite
  • Input files and parameters - iRASPA Community
    Input files and parametersHelp with Simulating Henry's Coefficient of Methane and CO₂ in Water Using RASPA
  • Initialization phase of CFCMC
    Hello RASPA community, I tried using the CFCMC method in RASPA according to the example which specified an initialization, equilibration and production phase As far as I know, the equilibration phase is used to calculate the biasing factor for a flat distribution of lambda Based on the simulation resutls that I have obtained (attachment), it seems like there is not much going on during the
  • MSD calculation - iRASPA Community
    Hi Professor David: In the diffusion modeling for single component (such as N2), there are four dat file generated, namely, msd_self_N2_0 dat, msd_self_total_0 dat, msd_onsager_N2_0_N2_0 dat and msd_onsager_total dat And I want to calculate the diffusion coefficient of N2, which one dat file could be used? Moreover, for multiple components, if I want calculate the diffusion coefficient for
  • iRASPA Community - Index
    iRASPA Community - IndexLast post: February 04, 2021, 02:00:29 PM Re: Load bonds from file by David Dubbeldam
  • RASPA 2. 0 vs RASPA 2. 0. 45 - forums. iraspa. org
    Hello Dr Dubbeldam, I have been running adsorption simulations in RASPA 2 0 using the High Performance Computing Center (HPCC) of my University I recently installed RASPA 2 0 45 on HPCC and some of my current simulations crashed due to wall time limit on the cluster I always use ContinueAfterCrash option in the simulation input file, so that the simulation continues after the point it was





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