Dear Gromacs Developers or Users
I am trying to apply a constant electrical field in Gromacs. I have made a
charged fullerene in vacuum for testing. A electrical field in x direction is
applied as:
; Electric field
E-x = 1 2 1
However, the C60 moves only around 0.1 nm in 10 ps and then stops. My whole
simulation period is 50 ps, in the following 40 ps, the C60 is just donging
relaxation (likely). The first thing I have done is change the simulation step
size from 1 fs to 0.5 fs, the simulation result is the same. Then, I have used
the output conformation for another sequential simulation, then this happens
again (another 0.1 nm in 10 ps). I also changed the box size to understand the
surface effect of PBC, the difference is pretty small. The I removed the PBC,
it didn't change, either.
I have read the manual, it says:
the first number: the number of cosines, only 1 is implemented (with frequency
0).
However, I didn't quite get this 'frequency 0'. Does this mean there is one
cosine in one second? Or one cosine in the whole simulation period? Or in one
simulation time step?
Another thing is I have checked the field output, it is as below. I guess this
means constant force field, but not quite sure.
Thanks a lot for your help!
0 2 0 0 #FIELD
0.0005 2 0 0 #FIELD
0.001 2 0 0 #FIELD
0.0015 2 0 0 #FIELD
0.002 2 0 0 #FIELD
0.0025 2 0 0 #FIELD
0.003 2 0 0 #FIELD
0.0035 2 0 0 #FIELD
0.004 2 0 0 #FIELD
0.0045 2 0 0 #FIELD
0.005 2 0 0 #FIELD
0.0055 2 0 0 #FIELD
0.006 2 0 0 #FIELD
0.0065 2 0 0 #FIELD
0.007 2 0 0 #FIELD
0.0075 2 0 0 #FIELD
0.008 2 0 0 #FIELD
0.0085 2 0 0 #FIELD
0.009 2 0 0 #FIELD
0.0095 2 0 0 #FIELD
0.01 2 0 0 #FIELD
0.0105 2 0 0 #FIELD
0.011 2 0 0 #FIELD
0.0115 2 0 0 #FIELD
0.012 2 0 0 #FIELD
0.0125 2 0 0 #FIELD
0.013 2 0 0 #FIELD
0.0135 2 0 0 #FIELD
0.014 2 0 0 #FIELD
0.0145 2 0 0 #FIELD
0.015 2 0 0 #FIELD
0.0155 2 0 0 #FIELD
0.016 2 0 0 #FIELD
Tong Li
email t14...@qut.edu.au
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
