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============================== Sobtop ==============================
-2 Set scale factor for derived force constants, current: Default
-1 Select method for deriving rigid parameters: m2Seminario
0 Exit program
1 Generate GROMACS topology file
2 Generate GROMACS .gro file
3 Generate GROMACS .rtp file
4 Generate .gjf file (for visualizing connectivity in GaussView)
5 Derive rigid parameter for specific bond/angle/dihedral
6 Derive rigid parameters for all bonds, angles and dihedrals
7 Assign atomic charges
10 Other functions
7
Note: It is best to use Multiwfn to derive RESP or RESP2(0.5) atomic charges based on high-quality electronic wavefunction produced by quantum chemistry calculation, and then manually fill the atomic charges to corresponding column under [ atoms ] field of the generated .itp file. However, for convenience consideration, the present interface of Sobtop provides you a crude but very quick way to assign atomic charges for *neutral organic systems* simply based on geometry and connectivity, the derived atoms charges will finally be written to [ atoms ] field
------------------------- Assign atomic charges -------------------------
0 Return
1 Assign EEM atomic charges via Multiwfn
2 Assign Gasteiger atomic charges via Multiwfn
5 Assign MMFF94 atomic charges via OpenBabel
9 Manually define atomic charge for specific atoms
10 Load atomic charges from .chg file of Multiwfn
11 Export current atomic charges to .chg file |
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发表于 Post on 2023-2-22 15:48:24
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发表于 Post on 2023-2-23 04:12:38
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