On Wed, Jun 5, 2013 at 3:06 PM, tarak karmakar wrote:
> One more query Justin.
> Even if I don't use any sort of constraints in the final run, I'm not
> getting the initial temperature as exactly 300 K. Initial part of the .log
> file is as follows
>
>
> Initial temperature: 297.694 K
>
> Started
One more query Justin.
Even if I don't use any sort of constraints in the final run, I'm not
getting the initial temperature as exactly 300 K. Initial part of the .log
file is as follows
Initial temperature: 297.694 K
Started mdrun on node 0 Wed Jun 5 16:58:40 2013
Step Ti
On 6/4/13 12:51 PM, tarak karmakar wrote:
Yeah!
It is indeed a silly point to generate a velocity distribution at 0 K. (
Maxwell-Boltzmann will be in trouble)
After the warm up, now let say my protein is in 300 K, can't I generate a
velocity distribution at 300 k (using the keyword gen_vel = ye
Yeah!
It is indeed a silly point to generate a velocity distribution at 0 K. (
Maxwell-Boltzmann will be in trouble)
After the warm up, now let say my protein is in 300 K, can't I generate a
velocity distribution at 300 k (using the keyword gen_vel = yes, gen_temp =
300 K gen_seed = 173529 ) during
On 6/4/13 12:17 PM, tarak karmakar wrote:
Thanks Justin.
Sorry for not uploading the full .mdp. Here it is,
; 7.3.3 Run Control
integrator = md
tinit = 0
dt = 0.001
nsteps = 500
nstcomm = 1
comm_grps
I'm extremely sorry for copying the other '.mdp' file here. This is the
modified one I just created after seeing your reply. In the previous case I
didn't use 'continuation'.
On Tue, Jun 4, 2013 at 9:47 PM, tarak karmakar wrote:
> Thanks Justin.
> Sorry for not uploading the full .mdp. Here it
Thanks Justin.
Sorry for not uploading the full .mdp. Here it is,
; 7.3.3 Run Control
integrator = md
tinit = 0
dt = 0.001
nsteps = 500
nstcomm = 1
comm_grps = system
comm_mode = li
On 6/4/13 8:07 AM, tarak karmakar wrote:
Dear All,
Although I have set gen_temp = 300, it is showing the initial temperature
445.7 K, generated at the very beginning of the run.
gen_vel = yes ; velocity generation
gen_temp= 300
gen_seed
Dear All,
Although I have set gen_temp = 300, it is showing the initial temperature
445.7 K, generated at the very beginning of the run.
gen_vel = yes ; velocity generation
gen_temp= 300
gen_seed= 93873959697
Is it because of a bad geo
9 matches
Mail list logo