前期准备

1.gromacs安装

conda activate aidd310
sudo apt-get update #更新
sudo apt-get install gromacs #安装

2.xtb计算软件安装

conda install xtb -c conda-forge

安装完成之后

xtb --version

完成之后显示

Executing transaction: done                                                                                                                                                                                                             
(/home/dataset-assist-0/tmp/zsl/conda_envs/aidd310) batchcom@dev-env-n651q-ee82f9:/home/dataset-assist-0/tmp/zsl/6-test/data_change/gfnff/jobs/GID110022$ xtb --version
      -----------------------------------------------------------                                                                                                                                                                       
     |                   =====================                   |                                                                                                                                                                      
     |                           x T B                           |                                                                                                                                                                      
     |                   =====================                   |     
     |                         S. Grimme                         |     
     |          Mulliken Center for Theoretical Chemistry        |     
     |                    University of Bonn                     |     
      -----------------------------------------------------------      

   * xtb version 6.7.1 (edcfbbe) compiled by 'conda@c0858423619e' on 2025-09-04

normal termination of xtb

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