[gmx-users] umbrella sample Question

yujie liu liuyujie714 at gmail.com
Fri Aug 18 16:54:46 CEST 2017

Hello,gromacs user

I am a novice, I met some problems when I do this tutorial to learn umbrella sample, at http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/umbrella/05_pull.html. I am using gromacs 5.1.4 and the summary_distances.dat file is not  complete while carrying out  ‘perl distances.pl’. Some values of distance between COM of Chain_A and Chain_B are empty and some distxxx.xvg files still existing. In fact, I checked out some distxxx.xvg and found which existed a value of distance but why these values can’t write into summary_distances.dat completely by commend ‘perl distances.pl’ ?  There is someone met with the situation??


Yours Liu.

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