Dear AMBER users,
i am ruuning an MD with implicit solvent (igb=1) .first, i want to relax my system ,and my input file are shown below.
===========================================
pep:initial minimization prior to MD GB model
&cntrl
imin=1,
maxcyc=500,
ncyc=250,
ntb=0,
igb=1,
cut=12
/
===========================================
then,i input "sander -O -i pep_init_min.in -o pep_init_min.out -c pep.crd -p pep.top -r pep_init_min.rst",and i got the output file in 1 minute. i found something is wrong with the energy in the output file,and i copied here.
======================================================================
FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
1 nan nan 0.0000E+00 C34 1
BOND = 199.1390 ANGLE = 606.5759 DIHED = 2318.4901
VDWAALS = 134604.7930 EEL = -18304.6508 EGB = nan
1-4 VDW = 1344.4585 1-4 EEL = 11078.6900 RESTRAINT = 0.0000
==========================================================================
here i attached my input,output,crd,and top files.
thanks in advance for any help !
emilia
emilia wu
emiliawu.dicp.ac.cn
2005-05-06
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Received on Fri May 06 2005 - 03:53:00 PDT
