Hello all,
I had gone through tutorial "Calculating Relative Binding Free Energies for
Protein / Carbohydrate Complexes" and did same setup of my system. The only
difference id that due to different comping facility, I cant use the same
was to submit jobs. When I am running the Ti calculation for ligand, it 1st
step.when i do the minimization of ligand and discharging the atoms to be
disappear, I am getting error.
I used same input files as mentioned in tutorial except 12A octahedral water
box and 10A Ele cutoff instead of 9.
########### input file ######################################
Discharge me-fucose atoms, lambda=0 endpoint input, charged
&cntrl
imin = 1, ntx = 1,
maxcyc=500,
ntpr = 100,
ntf = 2, ntc = 2,
ntb = 1, cut = 10.0,
icfe=1,clambda=0.1
ifsc=0
crgmask=''
scmask=''
&end
#################### output error #########################
.
.
.
.
| MPI Timing options:
| profile_mpi = 0
numgroup must be 2 if icfe is set
Setting ifbox to 3 for non-orthogonal unit cell
*** input error(s)
------------------------------------------------------------------------------------------------
what may be the problem, i use icfe=1 but in do not understand numgroup, I
cant see any variable of this mane in manual too. can anyone of you suggest
me that waats going wrong ?
Regards
..sushil
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Received on Wed May 26 2010 - 03:00:04 PDT
