jewettaij/moltemplate

Issues

• new OPLSSAA forcefield from late-2023 paper

  #104 opened 2 months ago by DrDomenicoMarson
  11

• Force field composition

  #103 opened 2 months ago by scmartin
  2

• "barr" pressure units?

  #100 opened 5 months ago by zhuwenli0723
  3

• issue 'bond atom missing in image check'

  #102 opened 4 months ago by Gonglinquan
  2

• oplsaa.lt type 93 is from methylbenzene, not ethylbenzene

  #101 opened 4 months ago by srtee
  1

• How to change the force-field in an ATB file (to OLPSAA)

  #91 opened a year ago by HaoWan321
  2

• About OPLSAA example of hexadecane

  #98 opened 8 months ago by chaosicong
  3

• Question regarding Napthalene C (atom type 92) in OPLSAA

  #93 opened a year ago by Nekkrad
  9

• Problem running moltemplate.sh

  #94 opened a year ago by luizpzidoi
  2

• Error: There are no atoms in your system. Suggestions:

  #95 opened a year ago by Yong-Q
  3

• oplasaa atomtype lack

  #96 opened a year ago by hu-fu1
  0

• 英語版ページの「Staff Wanted」を削除する

  #92 opened a year ago by Yuma-Chikazawa
  1

• Error in membrane example

  #89 opened 2 years ago by LyMai10
  2

• Bug in cleanup_moltemplate.sh

  #88 opened 2 years ago by PhnRvTjN
  4

• One test fails

  #86 opened 2 years ago by yurivict
  2

• No module named moltemplate.lttree_check

  #44 opened 3 years ago by Addiw7
  4

• SPC/E in force_fields/spce_oplsaa.lt

  #85 opened 2 years ago by feifzhou
  4

• Dihedrals in ethene?

  #84 opened 2 years ago by YunxingZuo
  2

• Tests fail to run: no tests ran in 0.09 seconds

  #65 opened 3 years ago by yurivict
  7

• Atom type not found in the oplsaa.lt

  #83 opened 2 years ago by EnthusiasticTeslim
  3

• running moltemplate on large systems is slow and needs a lot of memory

  #82 opened 2 years ago by hnadeem2
  5

• How to use LAMMPS' "variable" command in an .LT file

  #71 opened 3 years ago by amirhs1
  6

• Help for reading coordinates from pdb files.

  #81 opened 2 years ago by ms123456-TX
  1

• Specifying Geometry in Moltemplate

  #80 opened 2 years ago by yunessalman
  2

• Force field in the GROMACS topology format to LAMMPS format

  #75 opened 2 years ago by yunessalman
  4

• Center atom for improper dihedral coefficients in oplsaa.it

  #79 opened 2 years ago by HUANGZR86
  1

• Doubts with bonds_type

  #62 opened 3 years ago by ProfLeao
  14

• [Doc] Add direct pip installation command in README.md

  #78 opened 2 years ago by mjhong0708
  1

• The number of columns in your data file does not match the LAMMPS atom_style you selected. Use the -atomstyle <style> command line argument.

  #76 opened 2 years ago by hnadeem2
  5

• How to use moltemplate to construct crystals, such as SiC

  #72 opened 3 years ago by S1mplecool
  1

• Error: There are no atoms in the system (with write("Data Atoms") command)

  #68 opened 3 years ago by Zoe-Chang1
  4

• DREIDING hbond interactions undefined for atoms which are both donors and acceptors

  #46 opened 3 years ago by jewettaij
  4

• The number of columns in your data file does not match the LAMMPS atom_style you selected.

  #64 opened 3 years ago by conandolley103
  4

• name_sequence_multi not properly initialized when genpoly API is used.

  #59 opened 3 years ago by ProfLeao
  4

• ERROR: Current temperature too close to zero, consider using ptemp setting (../fix_nh.cpp:788) Last command: run 2000

  #58 opened 3 years ago by vibhuvardhansingh
  4

• A question about how to build graphene/ polymer interfaces or hexagonal boron nitride /polymer interfaces

  #55 opened 3 years ago by ysdlucky
  3

• A possible error in the oplsaa force field file

  #57 opened 3 years ago by ysdlucky
  4

• ImportError: cannot import name OrderedDict

  #56 opened 3 years ago by Hydrogenperoxide
  4

• question about choosing OPLSAA @atom types (atomic charge)

  #54 opened 3 years ago by ysdlucky
  4

• failure to read coordinates from XYZ files (and PDB files?)

  #53 opened 3 years ago by jewettaij
  5

• drymartini and martini file issues

  #51 opened 3 years ago by piskuliche
  4

• About the output the mass information of all atoms of the force field in system.data for "all atoms"

  #52 opened 3 years ago by ysdlucky
  2

• Error message from genpoly.

  #50 opened 3 years ago by ProfLeao
  4

• dump2data.py fails when box size changes (NPT)

  #49 opened 4 years ago by jewettaij
  1

• lttree_postprocess.py error: reference to undefined $angle

  #48 opened 4 years ago by davidfir3
  7

• wrong masses in LAMMPS data file using OPLSAA force field

  #47 opened 4 years ago by PatolinoSocks
  3

• Are charges in LT files always neglected in the case of OPLS-AA?

  #43 opened 4 years ago by goodwilling
  3

• ImportError: No module named moltemplate.lttree_check

  #38 opened 4 years ago by ouening
  4

• a bug to cleanmoltemplate.sh

  #37 opened 4 years ago by Roy-Kid
  9

• pkg_resources.DistributionNotFound:

  #36 opened 4 years ago by Roy-Kid
  15