Dear Amber users,
During my TI calculations, I found weird symbols in the parameter DV/DL, SC_VDW_DER, and SC_DERIV in my output file from minimization, which only happed for lambda = 1.0.
| TI region 1
NSTEP ENERGY RMS GMAX NAME NUMBER
1 4.1102E+07 8.2342E+04 8.3886E+06 OH 1665
BOND = 317.3157 ANGLE = 904.6059 DIHED = 1310.1921
VDWAALS = 41162100.8488 EEL = -68177.7272 HBOND = 0.0000
1-4 VDW = 370.0347 1-4 EEL = 5174.0882 RESTRAINT = 0.0000
DV/DL = **************
Softcore part of the system: 14 atoms, TEMP(K) = 0.00
SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 114.1430
SC_BOND= 2.2068 SC_ANGLE= 6.6700 SC_DIHED = 20.1347
SC_14NB= 5.5231 SC_14EEL= 56.7652 SC_VDW = -0.3269
SC_EEL = 23.1702
SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000
SC_EEL_DER= 0.0000 SC_VDW_DER= *********** SC_DERIV = ***********
------------------------------------------------------------------------------
Can anyone help me with that?
Best,
Nubia S. Prates
PhD student, Bioinformatics
Universidade Federal de Minas Gerais
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Received on Mon Sep 02 2019 - 07:30:01 PDT
