[gmx-users] on CHARMM-GUI produced lipid bilayer for gromacs use

Brett brettliu123 at 163.com
Thu Sep 17 05:06:23 CEST 2015

Dear All,

After I got the membrane protein PDB with the membrane part packed in lipid bilayer by the lipid bilayer builder of CHARMM-GUI, will you please let me know how to get the inputs for the gromacs next step MD process? For example, if I wand to go directly to the nvt equilibration step with the CHARMM-GUI produced PDB, the command in the lysozyme tutorial is "gmx grompp -f nvt.mdp -c em.gro -p topol.top -o nvt.tpr". Then will you please let me know how to get the input *.gro and *.top file in order to get the *.tpr file? Or for the  CHARMM-GUI produced PDB, I delete all the H2O, and then start from the pdb2gmx step with the PDB file containing only the membrane protein and the lipid bilayer? But in this way it seems the sides of the lipid bilayer will also be packed in H2O.

I am looking forward to getting a reply from you.

Best regards.


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