| 查看: 3379 | 回复: 12 | ||
| 【悬赏金币】回答本帖问题，作者Mr_ANZ将赠送您 20 个金币 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
[求助]
gromacs示例求助已有1人参与
|
||
|
如题，gromacs中文教程初学者，做溶菌酶那个到nvt平衡那一步产生tpr文件时老是出错，具体如下，求大佬指点一下，，， 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 |
回复此楼» 猜你喜欢
七级岗，到手不到8000，带本科论文12教学分/生，额定教学分280
已经有20人回复
-
等盲审
已经有4人回复
-
说同学对待毕业论文不认真后她很不悦
已经有15人回复
-
去美国的华人导师底下读博后会很难出站吗？
已经有4人回复
-
想请问下IEEE Trans最后一轮，你们等了多久？
已经有4人回复
-
考研日记
已经有4人回复
-
博士申请
已经有11人回复
-
求博导收留
已经有4人回复
-
博士毕业找工作选择！
已经有9人回复
-
今年面上预计又打酱油了
已经有16人回复
7楼2020-01-03 19:50:04
5