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Mr_ANZ新蟲(chóng) (小有名氣)
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[求助]
gromacs示例求助 已有1人參與
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如題，gromacs中文教程初學(xué)者，做溶菌酶那個(gè)到nvt平衡那一步產(chǎn)生tpr文件時(shí)老是出錯(cuò)，具體如下，求大佬指點(diǎn)一下，，， Command line: gmx grompp -f nvt.mdp -c em.gro -p topol.top -o nvt.tpr Ignoring obsolete mdp entry 'title' Setting the LD random seed to 1818880411 Generated 330891 of the 330891 non-bonded parameter combinations Generating 1-4 interactions: fudge = 0.5 Generated 330891 of the 330891 1-4 parameter combinations Excluding 3 bonded neighbours molecule type 'Protein_chain_A' turning all bonds into constraints... Excluding 2 bonded neighbours molecule type 'SOL' turning all bonds into constraints... Excluding 2 bonded neighbours molecule type 'SOL' Excluding 1 bonded neighbours molecule type 'CL' turning all bonds into constraints... Setting gen_seed to -691171019 Velocities were taken from a Maxwell distribution at 300 K Removing all charge groups because cutoff-scheme=Verlet ------------------------------------------------------- Program: gmx grompp, version 2018.1 Source file: src/gromacs/gmxpreprocess/grompp.cpp (line 2008) Fatal error: Cannot find position restraint file restraint.gro (option -r). From GROMACS-2018, you need to specify the position restraint coordinate files explicitly to avoid mistakes, although you can still use the same file as you specify for the -c option. For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors |
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