subject:"\[gmx\-users\] Problem with Gromacs\-CPMD"

Re: [gmx-users] Problem with Gromacs-CPMD

2009-12-16 Thread Pradip Biswas

Hi Jorge, I'll appreciate if you can send me (biswas...@gmail.com) the following files if the problem still persists: 1. output.mdrun_em 2. qm_cpmd.log Also please let me know which version of CPMD you are using. best, pb. On Thu, Nov 19, 2009 at 1:59 PM, jorge_quint...@ciencias.uis.edu.co

[gmx-users] Problem with Gromacs-CPMD

2009-11-19 Thread jorge_quintero

Dear all, I'm running some simulations using Gromacs/CPMD but it doesn't continue during QMCONTINUE file lecture. See below: EXTERNAL ENERGY= 5.867019924829098E-002 AU REAL TOTAL ENERGY = -97.3517503273190 AU ATOM COORDINATESGRADIENTS (-FORCES) 1 C