Re: [gmx-users] eneconv with -dt flag

On 8/06/2012 11:51 PM, Turgay Cakmak wrote: Thanks Mark. I want to calculate Coulomb and Lennard-Jones energies using total_dt100.edr . But, I am not sure I can get the correct energies? Neither am I. Only you know the history of these .edr files. Mark Turgay 2012/6/8 Mark Abraham

Re: [gmx-users] eneconv with -dt flag

Thanks Mark. I want to calculate Coulomb and Lennard-Jones energies using total_dt100.edr . But, I am not sure I can get the correct energies? Turgay 2012/6/8 Mark Abraham > On 8/06/2012 10:40 PM, Turgay Cakmak wrote: > > > Hi all, > > I have encountered a problem using eneconv with -dt flag.

Re: [gmx-users] eneconv with -dt flag

On 8/06/2012 10:40 PM, Turgay Cakmak wrote: Hi all, I have encountered a problem using eneconv with -dt flag. I have several energy files. Firstly, I concatenated them using the following. eneconv-f first.edr second.edr -settime -o total.edr But, total.edr is so large. To reduce th

[gmx-users] eneconv with -dt flag

Hi all, I have encountered a problem using eneconv with -dt flag. I have several energy files. Firstly, I concatenated them using the following. eneconv -f first.edr second.edr -settime -o total.edr But, total.edr is so large. To reduce the size of file, I used the below command: e