Re: [gmx-users] md error message

2009-04-30 Thread Mark Abraham
Antonia V. wrote: Dear all, I am trying to do an md simulation of a system consiting of water and liquid crystalline molecules, starting from a random initial configuration. After some energy minimization if I try to do an NVT simulation (I use the VERSION 4.0.3) I get the error Please updat

[gmx-users] md error message

2009-04-30 Thread Antonia V .
Dear all, I am trying to do an md simulation of a system consiting of water and liquid crystalline molecules, starting from a random initial configuration. After some energy minimization if I try to do an NVT simulation (I use the VERSION 4.0.3) I get the error t = 0.000 ps: Water molecule st