Hi,
i need help on how to calculate free binding energy and entropy in one
script using amber 12. Below is the copy of my input file. i keep getting a
dat file without any result in it. it will read the input file
successfully, produce a data for free binding energy but it wont produce
any data for entropy. please can you tell me how to go about this? is this
a technical problem or is there something wrong with my input file or is my
interval too small/ big? please i need an immediate response because i have
been stuck at this point for the last 2 months and its delaying my
research. please i need to move forward from here and compute my result.
Thank you.
Please check out my input file below:
Input file for running PB and GB in serial
&general
startframe=1, endframe=5000, interval=50, keep_files=0,entropy=1,
/
&gb
igb=5,saltcon=0.15,
/
#&pb
#istrng=0.100,
#/
&decomp
idecomp=1, print_res="679;108;133;93;97;53",
dec_verbose=1,csv_format=0,
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Received on Thu Oct 31 2013 - 04:30:04 PDT
