1、Results of time averaging in a variable?
Hi - I’d like to run an equilibration NPT, take the average box shape, and then use it to run an NVE, in a single lammps input file. Is there any way to get the results of the time averaged box shape (e.g. as computed by “fix ave/time”) in a variable, so I can use it in a change box command? All I’ve been able to get from the documentation and searching the mailing list is how to write it to a file. thanks, Noam On Nov 6, 2017, at 9:33 AM, Axel Kohlmeyer <akohlmey@gmail> wrote: from the fix ave/time documentation: Restart, fix_modify, output, run start/stop, minimize info: No information about this fix is written to binary restart files. None of the fix_modify options are relevant to this fix. **This fix produces a global scalar or global vector or global array which can be accessed by various output commands. The values can only be accessed on timesteps that are multiples of Nfreq since that is when averaging is performed.**2、ERROR: Dihedral charmm is incompatible with Pair style
Hi dear all I want to calculate my system potential energy from 200 to 1800 kelvin. I use EAM and L-J potential for my system but I see this error ERROR: Dihedral charmm is incompatible with Pair style (../dihedral_charmm.cpp:402) Last command: minimize 0 0 100000 1000000 what is your guide to solve this ( change pair style ? what pair style? ....) best Ehsan this is my input command ------------------------------------------------ units real atom_style full neighbor 1 bin neigh_modify delay 2 every 1 bond_style harmonic angle_style charmm dihedral_style charmm read_data 256b.data pair_style hybrid lj/cut 14.0 eam dihedral_coeff 1 3.1 2 180 0.5 pair_coeff 2*2 2*2 eam Au_u3.eam pair_coeff 1 2 lj/cut 0.048427138 1.41964710735663 pair_coeff 1 1 lj/cut 0.10492547 1.7155 pair_modify mix arithmetic kspace_style none group CA type 1 fix 1 CA setforce 0.0 0.0 0.0 thermo 200 thermo_style custom step temp pe etotal press vol ke enthalpy evdwl epair ebond eangle edihed minimize 0 0 100000 1000000 special_bonds charmm dump npt all dcd 5000 ionized-npt.dcd fix 2 all npt temp 298.0 298.0 100.0 y 1.0 1.0 500 run 4000000 unfix 2 undump npt fix 3 all nvt temp 298.0 298.0 100.0 fix 4 all shake 1e-6 500 0 m 1.0 a 17 velocity all create 180.0 12345678 rot yes mom yes dist gaussian velocity CA create 0.0 12345678 rot yes mom yes dist gaussian timestep 0.5 restart 10 ionized.restart1 ionized.restart2 dump 1 all dcd 5000 ionized.dcd #dump_modify 1 image yes scale yes run 10000000 ------------------------------------------------ I read manual but I not found charmm dihedral style that compatible with EAM and L-J pair style my system that I work on it is a gold nano cluster based on graphene sheet and I want to measure thermodynamics properties during heating from 200 to 1800 kelvin and cooling from 1800 to 200 kelvin I set EAM potential between gold nano particle and Lennard-Jones potential between graphene and gold nano particles I want to see when temperature increase, my system potential energy how much change ----------------------------------------------------- ...and why do you need dihedrals with EAM and LJ potentials?转载于:https://wwwblogs/Simulation-Campus/p/8830958.html
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