[gmx-users] umbrella sampling tutorial

hosein geraili geraili_hosein at yahoo.com
Fri Jul 6 17:26:49 CEST 2018


Dear all,
I have a question regarding the umbrella sampling tutorial. I am using the bash script to create the summary_distances.dat, but the problem is at first I would get the error "Unknown command-line option -o", then I used -oh instead of -o which worked, but the problem is the summary_distances.dat file is not correct, and it seems like:
0 1 2 3 4 5 6 7 8 9 10 11 ...265 1000.000266 1000.000267 1000.000268 1000.000269 1000.000270 1000.000271 1000.000272 1000.000273 1000.000274 1000.000275 1000.000276 1000.000277 1000.000278 1000.000279 1000.000...10 tail -n 1 dist${i}.xvg | awk "{print $2}"11 tail -n 1 dist${i}.xvg | awk "{print $2}"12 tail -n 1 dist${i}.xvg | awk "{print $2}"13 tail -n 1 dist${i}.xvg | awk "{print $2}"14 tail -n 1 dist${i}.xvg | awk "{print $2}"15 tail -n 1 dist${i}.xvg | awk "{print $2}"16 tail -n 1 dist${i}.xvg | awk "{print $2}"17 tail -n 1 dist${i}.xvg | awk "{print $2}"18 tail -n 1 dist${i}.xvg | awk "{print $2}"19 tail -n 1 dist${i}.xvg | awk "{print $2}"20 tail -n 1 dist${i}.xvg | awk "{print $2}"21 tail -n 1 dist${i}.xvg | awk "{print $2}"22 tail -n 1 dist${i}.xvg | awk "{print $2}"23 tail -n 1 dist${i}.xvg | awk "{print $2}"24 tail -n 1 dist${i}.xvg | awk "{print $2}"25 tail -n 1 dist${i}.xvg | awk "{print $2}"26 tail -n 1 dist${i}.xvg | awk "{print $2}"27 tail -n 1 dist${i}.xvg | awk "{print $2}"...172 1000.000173 1000.000174 1000.000175 1000.000176 1000.000177 1000.000178 1000.000179 1000.000180 1000.000181 1000.000182 1000.000183 1000.000184 1000.000185 1000.000...
What is the problem?Best


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