[gmx-users] POPE setup

Peter Tieleman tieleman at ucalgary.ca
Mon Mar 30 14:43:37 CEST 2009


I noticed several comments on problems with POPE in vacuum. I haven't 
made POPE systems in quite a while, but perhaps it would be an idea to 
temporarily set the charge of the H-atoms on the NH3+ group to zero, or 
add exclusions between the H atoms and the phosphate oxygens. I haven't 
tried this with inflategro but setting the charges to 0 did help with 
manipulating POPE lipids when I worked on OmpF. Just don't forget to 
revert to the original itp file for real work.


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