Re: [gmx-users] Re: pbc-replica exchange-trjconv

2008-06-12 Thread Tsjerk Wassenaar
Hoi Servaas, Was that the trajectory for a given temperature, or for a given system? It should be for the latter, as otherwise, there will be weird shifts introduced. A trajectory for a given system, over the different conditions should be (from the PBC point of view) continuous and it should be p

[gmx-users] Re: pbc-replica exchange-trjconv

2008-06-12 Thread servaas michielssens
Tsjerk and Justin thanks for your suggestions. Justin, the combination you suggested did not work, I tried many things without succes here. I got the following error using whole and mol. (after doing nojump) There were 8 inconsistent shifts. Check your topology There were 8 inconsistent shifts.