[gmx-users] No line with moleculetype 'SOL' found the [ molecules ] section
jalemkul at vt.edu
Thu Jun 21 01:11:25 CEST 2018
On 6/19/18 3:59 AM, Gonzalez Fernandez, Cristina wrote:
> Dear Gromacs users,
> I am trying adding Na ions:
> genion -s ions.tpr -o 1lipidA_solv.g96 -p lipidA_gromacsBien.top -pname NA -np 2
> But I get this error:
> Fatal error:
> No line with moleculetype 'SOL' found the [ molecules ] section of file 'lipidA_gromacsBien.top'
> I have check the .top file and I have defined "SOL" in the [ moleculetype ] section before [ molecules ] section:
> [ moleculetype ]
> ; molname nrexcl
> SOL 3
> [ molecules ]
> ; Compound #mols
> MOL_1 1
> SOL 4049
> Also, I have checked the Gromacs manual and other Gromacs users discussion. However, I don´t know how to solve this error, because I think SOL is well defined in the .top file.
> I attach the .top file
> Could anyone help me?
Likely you've got a Windows-style line ending from using a non-plain
text editor. Use dos2unix and make sure to only edit files in proper
editors like vim, emacs, etc.
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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