[gmx-users] Charges in alchemistry
dgfd dgdfg
roinato at mail.ru
Tue Jan 30 21:30:58 CET 2018
Good day. I faced with the false dipole momentum behavour in (L)-(D) alchemistry transformation of aminoacids stereoisomers and show it on simple example.
Let's annihilate charges in CO molecule using method of two topologies and slow-growth dynamics at 0 Kelvins.
gro:
1CO C 1 1.500 1.500 1.440
1CO O 2 1.500 1.500 1.563
mdp:
integrator = md
dt = 0.001
nsteps = 100000
Tcoupl = V-rescale
tau_t = 0.1
tc-grps = system
ref_t = 0
init-lambda = 0
delta-lambda = .00001
itp:
[ moleculetype ]
; Name nrexcl
co 3
[ atoms ]
; nr type resnr residue atom cgnr charge mass typeB chargeB massB
1 opls_252 1 CO C 1 .42 12.011 opls_253 0 15.9994
2 opls_253 1 CO O 1 -.42 15.9994 opls_252 0 12.011
[ bonds ]
1 2 1
After all I calculated the dipole momentum (gmx dipoles) and noticed no change in it.
Mtot.xvg :
0 0.00000000e+00 0.00000000e+00 -2.48133469e+00 2.48133469e+00
0.001 0.00000000e+00 0.00000000e+00 -2.48119354e+00 2.48119354e+00
0.002 0.00000000e+00 0.00000000e+00 -2.48093224e+00 2.48093224e+00
0.003 0.00000000e+00 0.00000000e+00 -2.48056221e+00 2.48056221e+00
.
.
.
99.996 0.00000000e+00 0.00000000e+00 -2.47931862e+00 2.47931862e+00
99.997 0.00000000e+00 0.00000000e+00 -2.47931862e+00 2.47931862e+00
99.998 0.00000000e+00 0.00000000e+00 -2.47931862e+00 2.47931862e+00
99.999 0.00000000e+00 0.00000000e+00 -2.47931862e+00 2.47931862e+00
100 0.00000000e+00 0.00000000e+00 -2.47931862e+00 2.47931862e+00
So I am asking 3 questions.
1) Whats' wrong?
2) How output atomic charges in nessesary moment?
3) (Extra) The last version refuse to combine several gro files in one trj file (previously it worked with gmx trjcat -cat -f {0..10}.gro -o traj.trr). How it to do now?
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