[gmx-users] question about pulling
Tom
dnaafm at gmail.com
Wed Nov 5 20:24:44 CET 2014
Dear Gromacs User,
I am using the pulling to pull two objects apart with Gomacs 4.6.5.
To avoid the issues of half box limitation, i used direction_periodic
to make two objects apart from each more than half-box-size distance.
I just got the linear force: force change with time linearly.
----------------------------------------------------------------------------------------------
pull = umbrella
pull_geometry = direction_periodic
pull_dim = Y Y Y
pull_start = yes ; define initial COM distance > 0
pull_ngroups = 1
pull_group0 = P1
pull_group1 = P2
pull_rate1 = 0.001 ; 0.01 nm per ps = 10 nm per ns
pull_k1 = 500 ; kJ mol^-1 nm^-2
------------------------------------------------------------------------------------------------------------------
this is the from pullf.xvg:
-------------------------------------------------------------------------------------------------------------------------
# mdrun_mpi is part of G R O M A C S:
#
# GRowing Old MAkes el Chrono Sweat
@ title "Pull force"
@ xaxis label "Time (ps)"
@ yaxis label "Force (kJ/mol/nm)"
@TYPE xy
0.0000 -0
0.0010 0.0001
0.0020 0.0002
0.0030 0.0003
0.0040 0.0004
0.0050 0.0005
0.0060 0.0006
0.0070 0.0007
If I switch pull_geometry = direction, the result makes sense.
Can someone help see what is going about direction_periodic?
Thanks a lot for the help!
Thomos
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