Re: [gmx-users] simulation at higher temperatures

arun kumar wrote: hi justin, I accept with u that simulation will not complete in 3ns, but as iam trying simulation at 400k for the first time i just kept it for 3ns to see how it will be. and for checking conformational changes i saved the structures for each 100ps from the trajectory (is it

[gmx-users] simulation at higher temperatures gmx-users Digest, Vol 88, Issue 167

ch fragment in square brackets is assigned a different chain name in > [A-E] in the PDB file: > > ATOM123 N ARG A 1 74.024 13.299 50.237 1.00 > 0.00 N1+ > ^ > - always list the atoms within a chain in an N-to-C direction. This > me

Re: [gmx-users] simulation at higher temperatures

arun kumar wrote: Hi friends, As a part of my work i have to do simulation at higher temperature (400K or more) to study the folding, unfolding and stability of protein, for that i kept simulation for 3ns at 400k (400k temperature both in equilibration and production) keeping all the othe

[gmx-users] simulation at higher temperatures

Hi friends, As a part of my work i have to do simulation at higher temperature (400K or more) to study the folding, unfolding and stability of protein, for that i kept simulation for 3ns at 400k (400k temperature both in equilibration and production) keeping all the other parameters as usual (time