adjusting_water_level_mutating_residues_of_existing_simulations
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Written By Robert
To Adjust the water level of the simulation (Robert):
- Generate a PDB of the simulation using the steps from the NAMD PMF section where the PDB of the adjusted simulation is generated.
- Download and open the PDB in VMD
- Use the code below and adjust the -50 and 35 to get the right water level. Less water will speed the simulation.
set smd [atomselect top "segname IONS or protein or segname MEMB or water and same residue as ( name H1 and z >-50 and z <35) and water and same residue as ( name H2 and z >-50 and z <35) and water and same residue as ( name OH2 and z >-50 and z <35)"] cd cd Desktop $smd writepdb less_water.pdb - Find the edited PDB on the desktop - Need to include all the sections of the simulation including all the different proteins or peptides or drugs or any other missing molecules - Then upload to the CHARMM-GUI PDB reader - Be sure to keep certain options like the terminal group patching consistent - Be sure to select mutate the residue on one of the first option screenes - Be sure to preserve any disulfide bonds... check everything - On the appropriate screen select "rename" to rename the different components to the original names - Check that all the components are there after this step and download the contents - Upload the *.pdb, *.psf, *.crd, *.str, and copy the NAMD toppar folder from the original simulation and place in a new folder - Then follow the instructions on the NAMD 1D PMF to restart the simulation from a set of given *psf, *pdb ... - Edit the *.str to mimic many of the lines from the old simulation's *str since this *.str was written for CHARMM and we're using NAMD - Use the Xmin and Xmax, Ymin... to get the lengths of the different axis - Update the number of waters now that it has been adjusted
To Mutate an Amino Acid (Mahdi)
- Start with a PDB file of a given equilibrated simulation
- Upload this PDB to CHARMM-GUI
- Be sure to keep certain options like the terminal group patching consistent
- Be sure to select mutate the residue on one of the first option screenes
- Be sure to preserve any disulfide bonds… check everything
- Select the “rename” option to essentially allow the various components to be recognized by the computer
- Continue through the steps to get the output and download it and pick up after the “rename” step in the steps above
adjusting_water_level_mutating_residues_of_existing_simulations.1636590262.txt.gz · Last modified: 2021/11/10 19:24 by edit