Hi John, thanks for your response,
> Did you remember to add your potentials to the potList? The easiest > way to do that is to include your XplorPots in the > -potsToUseDuringRandomization and -potsToUseDuringAnnealing flags of > the call to the pass3 proc. Just grep through one of my scripts for > deltorPot to see how it's done. Yes, I did that. > There shouldn't be any need to worry about the constraints interaction > statements, since you have the ability to set the force constants of > each xplor potential through its own interface (eg., noe scale 10 end) OK, that's right, but what about HBDB's interface? I tried "hbdb scale 10.0 end" that resulted in parsing errors. Using the "weights" syntax seems to have no effect. What is the proper way to do it for the HBDB case? Hope you can help me. >> 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. >> ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.
