Hi everybody, I wanted to add water in the box where I put the protein with the command
genbox -cp 3m71_box.gro -cs spc216.gro -p 3m71.top -o 3m71_water.gro 2>>logErr 1>>logOut The result is that I have indeed water (SOL) in the protein file (3m71_water.gro). But there is a problem in the topology file (3m71.top). Here I only have the line in the end after [ molecules ] where it is written how many SOL were added to the structure: SOL 14329 But in the [ moleculetype ] part of the topology file there is no SOL mentioned. This causes an error when I want to call grompp. SO my question is: why is there no SOL in the [ moleculetype ] part? Best, Eva -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
