Dear Amber users,
I am using Amber 9 for mmpbsa calculations (mm_pbsa.pl ), for MM =1, I get
no errors whereas when I use PB=1 MM=1 , it gives the following error .Is
this related to my input files or something to do with the installation
.Please let me know
Unit 8 Error on OPEN: /p4g/
/usr/local/apps/amber9/exe/pbsa -O -i pbsa.in -o pbsa_com.1.out -c
./p4g_com.crd.1 -p /prep/p4g.prmtop not successful
my pbsa.in file is as below
&cntrl
ntf = 1, ntb = 0,
igb = 10, dielc = 1.0,
cut = 999.0, nsnb = 99999,
scnb = 2.0, scee = 1.2,
imin = 1, maxcyc = 0, ntmin = 2,
&end
&pb
epsin = 1.0, epsout = 80.0,
istrng = 0, radiopt = 0,
sprob = 1.4, space = 0.5,
maxitn = 1000, npopt = 1,
cavity_surften = 0.0072, cavity_offset = 0.00,
npbverb= 1
&end
p4g_com.all.out
MM
GB
PB
MS
1
BOND = 27.1075 ANGLE = 525.9645 DIHED =
565.9391
VDWAALS = -25.4483 EEL = 0.0000 EGB =
0.0000
1-4 VDW = 137.9756 1-4 EEL = 0.0000 RESTRAINT =
0.0000
surface area = 4322.1199
Thanks
John
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Received on Sun Jun 26 2011 - 21:00:03 PDT
