[gmx-users] How can I remove water and ion molecules

Dallas B. Warren Dallas.Warren at vcp.monash.edu.au
Wed Sep 27 03:33:07 CEST 2006

Or you could try using the make_ndx utility, make an index file with one
of the groups containing all the molecules you want to keep, then run
either editconf (if want to remove them from the .gro / .pdb files) or
trajconv (if want to remove them from trajectory files).

Catch ya,

Dr. Dallas Warren
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at vcp.monash.edu.au
+61 3 9903 9524
When the only tool you own is a hammer, every problem begins to resemble
a nail. 

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