********> bugfix.54 Author: Bill Ross Date: 2/16/93 Programs: sander Severity: inconvenience Problem: When seperate solute/solvent temperature coupling is requested (NTT=5), seperate temperatures are not printed in the .out file. Cause: The case NTT.eq.5 was not tested for in the printout code. Fix: Make the following changes to lib/dynlib.f: --------------------------------------- *** OLD dynlib.f --- NEW dynlib.f *************** *** 969,975 **** EKTOT = ENER(2) TEMP = EKTOT/FAC(1) EKSOLT = ENER(3)/fac(2) ! if(ntt.eq.2) then EKSOLV = ENER(4)/fac(3) else eksolv = 0.0d0 --- 971,977 ---- EKTOT = ENER(2) TEMP = EKTOT/FAC(1) EKSOLT = ENER(3)/fac(2) ! if(ntt.eq.2 .or. ntt.eq.5) then EKSOLV = ENER(4)/fac(3) else eksolv = 0.0d0 *************** *** 1020,1026 **** WRITE(6,9048) ENB14,EEL14,ENONB WRITE(6,9058) ENELE,EHBOND,ECONST if (VOLUME.ne.0.0) WRITE(6,9078) EKCMT,VIRT,VOLUME ! if (EPOL.ne.0.0 .or. ntt .eq. 2) $ WRITE(6,9068) EPOL,EKSOLT,EKSOLV if (EPOL.ne.0.0) WRITE(6,9088) aveper,aveIND,avetot if (iscale.ne.0) write(6,9069) (bscale(im),im=1,iscale) --- 1022,1028 ---- WRITE(6,9048) ENB14,EEL14,ENONB WRITE(6,9058) ENELE,EHBOND,ECONST if (VOLUME.ne.0.0) WRITE(6,9078) EKCMT,VIRT,VOLUME ! if (EPOL.ne.0.0 .or. ntt.eq.2 .or. ntt.eq.5) $ WRITE(6,9068) EPOL,EKSOLT,EKSOLV if (EPOL.ne.0.0) WRITE(6,9088) aveper,aveIND,avetot if (iscale.ne.0) write(6,9069) (bscale(im),im=1,iscale) --------------------------------------- Temporary workarounds: None. Routines affected: PRNTMD