Hi I don't know if what I am going to ask has a very simple answer that I am missing but I am very confused so I hope someone can help me clarify this!
I run my simualtions with weak temp and press coupling, at 310K and 1atm. I have to run in batches of 700ps as this is all the wall time on my cluster will allow. I restart each run using: tpbconv -s last.tpr -f trajlast.trr -e enerlast.trr -extend 700 -o next.tpr I always check my energy outputs using g_energy and then look at the averages obatined by using the visual graph and also g_analyze. Although the averages obtained using these methods are fine (i.e the are v close to what I have asked them to be), in the AVERAGES section of my log files these values are just plain weird e.g. temp of 1.78+01 and such. I really don't think I have done anything wildly stupid, so could someone reassure me? Thanks Jo Joanne Hanna Department of Chemistry University of Warwick Coventry CV4 7AL (02476) 574623 [EMAIL PROTECTED] _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
