错误信息“[ moleculetype] invalid order for directive moleculetype”指的是在GROMACS的拓扑文件(.top或.itp文件)中,[ moleculetype ]指令的位置不正确。在GROMACS的拓扑文件中,指令的顺序是有严格规定的,如果[ moleculetype ]指令的位置不符合这些规定,就会导致这个错误。 可能导致错误的原因 指令顺序错误:在GROMACS的...
那叫moleculetype不叫moleculartype 假设你用packmol插入了200个A和100个B分子，你就用sobtop创建A和B...
所以我直接修改了相应的gro，itp和top文件。我在top文件中定义了CD, 但是仍提示No such moleculetype ...
before). Then something is wrong with the way you've done it, because the job of spc.itpis to define the [moleculetype] SOL and all its relevant parameters. I also saw that he added a force field. Would I need to do this if I am not interested in a protein? You need a parent ...
Re: [gmx-users] No such moleculetype SOLMark Abraham [gmx-users] Re: No such moleculetype SOLJonathan Saboury Re: [gmx-users] Re: No such moleculetype SOLJustin Lemkul [gmx-users] Re: No such moleculetype SOLJonathan Saboury Re: [gmx-users] Re: No such moleculetype SOLJustin Lemkul ...
>is to define the [moleculetype] SOL and all its relevant parameters. Hm...not sure what the matter is. Added a forcefield as well as spc.itp to the .top file made by acpype. Still getting the error "Fatal error: No such moleculetype SOL" ...
Invalid order for directive moleculetype 查了一下说这是顺序的问题。但是这个itp里面directive的顺序就是...
> -p cyclohexane.top -o em.tpr" it errors telling me "No such moleculetype > SOL". > > I know SOL is water, and the .top file does not include any sort of .itp > that includes water. I've tried to add "#include > "amber99sb.ff/forcefield.itp"" with no avail. ...
> cyclohexane.top -o em.tpr" it errors telling me "No such moleculetype SOL". > > I know SOL is water, and the .top file does not include any sort of .itp > that includes water. Have a look at how Justin's tutorial's .top gets access to a water topology. ...