Okay.
Thank-you.
On Sat, Feb 3, 2018 at 3:30 PM, David van der Spoel
wrote:
> Den 2018-02-03 kl. 09:13, skrev Malvika K:
>
>> How can I correct the degrees of freedom for any constraints? I used all
>> the whole trajectory to calculate Cp for the entire system, with the
>> original .edr files an
Den 2018-02-03 kl. 09:13, skrev Malvika K:
How can I correct the degrees of freedom for any constraints? I used all
the whole trajectory to calculate Cp for the entire system, with the
original .edr files and using .edr files calculated using gmx energy and
notice the difference mentioned before.
How can I correct the degrees of freedom for any constraints? I used all
the whole trajectory to calculate Cp for the entire system, with the
original .edr files and using .edr files calculated using gmx energy and
notice the difference mentioned before.
I notice that for the same frame, the bond a
On 2/2/18 7:10 AM, Malvika K wrote:
I have another query.
I have a protein in water system simulated at different temperatures and I
wish to calculate the heat capacity of the system. Unfortunately, at some
temperatures, I do not have the original .edr files.
In search of a way around this pro
I have another query.
I have a protein in water system simulated at different temperatures and I
wish to calculate the heat capacity of the system. Unfortunately, at some
temperatures, I do not have the original .edr files.
In search of a way around this problem, I am wondering if I can use mdrun
Thank-you for the information.
On Mon, Jan 29, 2018 at 7:29 PM, Mark Abraham
wrote:
> Hi,
>
> Rerun should not be doing anything with the velocities, because a
> trajectory file does not have all the necessary state to reproduce what the
> original mdrun did. (I forget whether we've actually sto
Hi,
Rerun should not be doing anything with the velocities, because a
trajectory file does not have all the necessary state to reproduce what the
original mdrun did. (I forget whether we've actually stopped mdrun -rerun
from pretending to, but that's at least the plan.) Calculate your heat
capacit
