| 查看: 922 | 回复: 4 | |||
| 当前主题已经存档。 | |||
gwdavid木虫 (著名写手)
小木虫散兵坑坑长
|
[交流]
【求助】gromacs中程序grompp警告太多的错误？
|
||
|
运行grompp之后报错如下： NOTE 2 [file HMG.top, line 38]: System has non-zero total charge: -1.999994e+00 processing coordinates... double-checking input for internal consistency... Velocities were taken from a Maxwell distribution at 310 K Reading position restraint coords from mini_water.gro renumbering atomtypes... converting bonded parameters... initialising group options... processing index file... Analysing residue names: Opening library file /usr/local/gromacs-4.0.2/share/gromacs/top/aminoacids.dat There are: 162095 OTHER residues There are: 842 PROTEIN residues There are: 0 DNA residues Analysing Protein... Analysing Other... Making dummy/rest group for Acceleration containing 494183 elements Making dummy/rest group for Freeze containing 494183 elements Making dummy/rest group for Energy Mon. containing 494183 elements Making dummy/rest group for VCM containing 494183 elements Number of degrees of freedom in T-Coupling group Protein is 15703.95 Number of degrees of freedom in T-Coupling group Non-Protein is 972567.06 Making dummy/rest group for User1 containing 494183 elements Making dummy/rest group for User2 containing 494183 elements Making dummy/rest group for XTC containing 494183 elements Making dummy/rest group for Or. Res. Fit containing 494183 elements Making dummy/rest group for QMMM containing 494183 elements T-Coupling has 2 element(s): Protein Non-Protein Energy Mon. has 1 element(s): rest Acceleration has 1 element(s): rest Freeze has 1 element(s): rest User1 has 1 element(s): rest User2 has 1 element(s): rest VCM has 1 element(s): rest XTC has 1 element(s): rest Or. Res. Fit has 1 element(s): rest QMMM has 1 element(s): rest Checking consistency between energy and charge groups... Calculating fourier grid dimensions for X Y Z Using a fourier grid of 60x60x60, spacing 0.284 0.284 0.284 Estimate for the relative computational load of the PME mesh part: 0.20 This run will generate roughly 476 Mb of data writing run input file... There were 2 notes There was 1 warning ------------------------------------------------------- Program grompp, VERSION 4.0.2 Source code file: gmx_fatal.c, line: 481 Fatal error: Too many warnings (1), grompp terminated. If you are sure all warnings are harmless, use the -maxwarn option. ------------------------------------------------------- 请问这是什么问题 [ Last edited by lei0736 on 2009-11-13 at 21:36 ] |
回复此楼» 猜你喜欢
澳大利亚 Murdoch University 全奖博士招生（3个名额）地质化工冶金领域
已经有40人回复
-
关于Filecode分析方法
已经有12人回复
-
咱们一起用铁证分析2026国家社科基金中标与否
已经有11人回复
-
欢迎发来filecode的Mz6后的代码验证其规律
已经有28人回复
-
小木虫上这么多卖论文的，真有人买论文么？感觉没必要啊
已经有10人回复
-
阿姨
已经有4人回复
-
一作与独作在应聘高校教师时区别大吗
已经有4人回复
-
静等基金结果
已经有21人回复
-
FileCode能看出啥？
已经有28人回复
-
有时候，自然基金真的不能太认真 （我的申报经验）
已经有6人回复
2楼2008-12-05 13:37:58
3楼2008-12-05 21:41:39
xuefei06
木虫 (正式写手)
- 应助: 0 (幼儿园)
- 贵宾: 0.18
- 金币: 1957.8
- 红花: 1
- 帖子: 303
- 在线: 384.4小时
- 虫号: 424222
- 注册: 2007-07-21
- 性别: GG
- 专业: 高分子物理与高分子物理化
4楼2008-12-05 23:49:42
5楼2008-12-15 11:32:50
