Dear all,
We have 80 polymers in the simulation box, for some reason, we want to make the
COM of each polymer be fixed. Is this possible in Gromacs with any command, or
somewhere in the source code we can change the expression of displacement along
with time .
Thank you very much in advance.
Hallo Justin,
Thank you for your reply, I uploaded the images, Please find following the link
below,
start box:
http://s1279.beta.photobucket.com/user/Li_Liu/media/image0_zpsf95d10fe.jpeg.html?filters[user]=134822327filters[recent]=1filters[publicOnly]=1sort=1o=1
and snapshot for first step:
Hallo Justin,
One update on the wired snapshot mentioned on previous email.
I checked over the output coordinates and xmgrace it with xy directions,
finding that it is not crystal, instead it is a normal homogeneous box. All
these give us a clue that it might be the trajectory file goes wrong,
Hallo Justin,
Thank you for your comments.
Taking your suggestions, I set nrexcl=1, and comment the [pairs] section,
because there is no special case of non-bonded interactions to declare, then
we try to see what happens.
Now we minimize it by steep, then by cg, both of the processor are very
Dear all,
When calculation the RDF, it asks:
Select a reference group and 1 group
Group 0 ( System) has 1600 elements
Group 1 ( Other) has 1600 elements
Group 2 ( PE) has 1600 elements
Group 3 ( a_1-1600) has 1600 elements
My question is
5 matches
Mail list logo
