[gmx-users] Protein ligand simulation topology

[DEEPANSHU SINGLA]

Respected sir/mam,

While doing the simulation of my protein with a ligand I received the
following error:

Fatal Error:
No line with moleculetype 'SOL' found in the [molecules] section of the
'topol.top'

Molecule section of my topology file is as follows:
 [molecules]
; Compound        #mols
Protein_chain_A     1
AB1                         1
SOL                 17416

Also the number of SOL molecules in the topology file do not match with the
ones shown in the terminal for selecting the continous group of solvent. In
the terminal number of solvent molecules is 52248.

Please help me resolve this issue.

Thanking you in advance.

Sincerely
Deepanshu SIngla