[gmx-users] data.xvg for g_kinetics ?

Hi gromacs user, We recently ran in this problem when try to analyise our REMD trajectories. g_kinetics module will be used for such kinda analysis, however it looks like we need provide 2 xvgs file as input. The temp.xvg we can get from demux.pl and the other one (data.xvg) we are not sure how

[gmx-users] Help on Exclusions and 1-4 Interactions

Dear all,   Recently,We have tried to implement our own version of frce felds into Gromacs 3.3.3. On the purpose of testing, we dumped out all the infrmation from tpr by using gmxdump. Everything goes fine except this 1-4 interactions terms. The prblem we had is that even though we had set numb

[gmx-users] any help for PPPM?

Hi, For the past few days , we've been carrying out a simluation by using PPPM , for some reason we end up with some wired pressure tensors. Based on manual , it says it is not easy to calculate the full long-range virial tensor with PPPM correctly, but it is possible to obtain the trace. Wha