Dear all, I am trying to costumize PASD for my special needs. I try to include non-Marvin potentials by f.ex.: "set sexp [create_XplorPot NOE]" and similar syntax with "COLL" and "HBDB" Xplor potentials. I would like to try different weights of these potentials but I noticed that putting XplorCommands in the tcl script after the creation of the potential like: "noe scale sexp 10.0 end" has no effect. I looked in the /xplor/tcl/sa_protocols.tcl script and noticed that "constraints interactions weights * 1.0" is set several times in the routines used by pass3. Does this override the scaling information set by me in the orignal "sa_pass3.tcl" script? I also tried modifying the /xplor/tcl/sa_protocols.tcl script in the cooling and finalMinimization procs putting "HBDB 10.0" after "weights * 1.0" , however, this also had no effect.
Where should I put the scaling information to get the desired result? Say I even want to ramp the HBDB potential, is this possible? Hope you can help me, regards, Jakob ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.
