Hi All:
After referring messages from AMBER archive, I tried to calculate SASA over the entire trajectory using following command and input file. However, I am unable to find SASA in the output file. I am not sure what is missing. Your help is appreciated.
Thank you.
Deepa
command:
sander -O -i msr_SASA.in -p dry_apr7.prmtop -c dry_apr7.inpcrd -x pro_reimg_strip.binpos -o msr_SASA.out
input:
&cntrl
ntb=0
igb=1,
cut=999.,
rgbmax=999
imin = 5,
gbsa=2,
surften=1
/
selected output:
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
begin time read from input coords = 0.000 ps
Number of triangulated 3-point waters found: 0
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
POST-PROCESSING OF TRAJECTORY ENERGIES
Trajectory file ended
--------------------------------------------------------------------------------
5. TIMINGS
--------------------------------------------------------------------------------
| Read coords time 0.06 (27.37% of Total)
| Fast Water setup 0.00 ( 0.04% of Total)
| Other 0.15 (72.59% of Total)
123,1 89%
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Received on Sun Aug 31 2008 - 06:08:00 PDT
