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 ...
[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 ...
> The problem is when i try the command "grompp -f em.mdp -c biphase.gro -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. Have a look at...
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 ...
> -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. ...
>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" ...