Re: [gmx-users] Pull code using two reaction coordinates??

Hi Rodney, the other alternative is to define the springs in your topology file. You first need to merge your groups (is part of different molecules) and run the different combination you need by defining them by hand; you can easily write a awk script to generate the different topologies

[gmx-users] Pull code using two reaction coordinates??

Hi Rodney, This may be possible if your reference is absolute coordinates. In this case, just use pull group 1 and 2, with the reference group undefined. For more nuanced usage, the problem is that you are only allowed one reference group (and one type of pull code usage) in a given run. I p

[gmx-users] Pull code using two reaction coordinates??

Hello everybody: I am trying to perform some PMF calculations using the pull code with a spring (umbrella sampling) but using two reaction coordinates (E1 and E2) between four different groups (r1,r2,r3 and r4). All the examples and tutorials that I found so far on the web, only mention PMF cal