From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Fri Dec 18 2009 - 16:49:55 CST
I succeeded in minimizing (thus const volume) a coarse grained
protein+bilayer in a cg water box, finishing with a short MD,
hopefully to bring the system to 300K. For equilibration (thus const
pressure and 310K) are
margin 3 (allow large volume fluctuations)
and
tclForcesScript keep_water_out.tcl (prevent water entering the bilayer)
needed like in a all-atoms equilibration? If so, does the script
"keep_water_out.tcl" understand the job with cg systems?
constraints on
consexp 2
consref kcsa_popcwi.pdb
conskfile kcsa_popcwin.cnst
conskcol B
margin 3
tclforces on
set waterCheckFreq 100
set lipidCheckFreq 100
set allatompdb ../02-MEMBRANE/kcsa_popcwi.pdb
tclForcesScript keep_water_out.tcl
Thanks
francesco pietra
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