Dear amber users,
When i was doing equilibration using amber5, i am getting the following
error message after 10 steps
NSTEP = 10 TIME(PS) = 0.010 TEMP(K) = 107.21 PRESS = 1456.59
Etot = -46038.7178 EKtot = 3004.4712 EPtot = -49043.1890
BOND = 0.0000 ANGLE = 2908.1494 DIHED = 563.3592
1-4 NB = 2454.4518 1-4 EEL = -4356.5894 VDWAALS = 12401.1868
EELEC = -66729.8710 EHBOND = 0.0000 CONSTRAINT = 3716.1242
EAMBER (non-constraint) = -52759.3132
EKCMT = 12.3924 VIRIAL = -6324.6350 VOLUME = 201497.5337
Density = 0.7245
Ewald error estimate: 0.2291E-03
------------------------------------------------------------------------------
RDII
DR A ESTERREE TSSRIEE TSI N O A OC OTMIONTO B E BC IOCACHANOCECOC,C
ODPMLMIP L.DLSICNCLES0O0A00AIMH,TOPSOLE
ODTI ,H ,LEEGEREDD,REDSPI ,E JTSA NARNRVT .CA:0E,,EO :NIT 0,NA0 IANLTI,IT
,N E
LSRALON,,DLJID T I=RAT-EN, R A :LRL EAAE SIEN: SI :O,A NRT I,=D E
NA0RJIDA TNE,A TRELNERGI, R,T: B0IR N ,0ENNATEID,C N LS LOLE,LE U IIT T A
N ARE ETD0:O AITJN OIGRTAEBRR:N n0 ,0PRrE B0C ABSIIN CSTA,LEA UOAL=
LETG,NRNR CITOE PONOAII OTMEINNDIS ON OTB AMARREE, A P :GNRIB ET AN,
ES0LOAALE ,TG RR AGAORNRDC DSCJOCA ADTRSEIE N SR =AEEES OE
ET TS N0EICATNTTGTOR OI ICNIAROGNB TC MAONEONC OSPDT BNBAEA TAOCE OARTME
NPSITR ESOT-A-TEEIIDNN,IG SO OCT EMANNON T
PBAEB AE AA CGRECA EO NMCSOEPLI SHED, O OR O ORARCIDCIOMOPARETD
IRNHRASTDES E I ORARCIDCIOMOPARETD IRNHRASTDES ETRTESTTGTIINC OCCC
IMPSLHOESOHDRSDH,I MPSLHOESOHDRSDH,EN
ACCOMPLISHED, COORDINATE RESETTING CANNOT BE ACCOMPLISHED ACCOMPLISHED,
COORDINATE RESETTING CANNOT BE ACCOMPLISHED
i don't understand where i am going wrong. Thanks for any suggestion.
regards,
madhu
Received on Tue Sep 25 2001 - 03:36:46 PDT
