Brabosphere

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最新版本: 
1.0
评分: 
3

简介  
开源的分子结构显示程序。

功能  
1. 分子建模程序:添加和删除原子;改变键长键角。
2. 显示特性:元素类型和指数;Mulliken或Stockholder电荷;原子受力;3D密度等高图。
3. 计算保存为CML格式,一种基于XML的格式。
4. 设定计算:单点能;能量和力;结构优化。
5. 2D电子密度图。
6. 对所有元素进行类氢轨道解析计算,并用等高线图和散点图显示。
7. 可以读入的文件格式有:Alchemy (alc),MSI BGF (bgf),Dock 3.5 (box),Ball & Stick (bs),Chem3D (c3d1, c3d2),Cacao (caccrt),Accelrys/MSI Biosym/Insight II (car),CCC (ccc),Chemical Markup Language (cml,cmlr),BRABO (crd,c00,ncr,crdcrd),Chemical Resource Kit (crk2d,crk3d),ChemDraw (ct),DMol3 (dmol),Gaussian checkpoint (fchk),Feature (feat),Free Form Fractional (fract),FastSearching (fs),Gaussian G98/03 output (g98,g03),GAMESS (gam,gamout),Ghemical (gpr,mm1gp,qm1gp),Hyperchem (hin),ShelX (ins,res),Jaguar (jout),MMADS (mmads),MDL Molfile (mdl,mol),MacroModel (mmod,out,dat),Sybyl (mol2),MOPAC (mopcrt,mopout),MPQC (mpqc),NWChem (nwo),PubChem (pc),PCModel (pcm),Protein Data Bank (pdb,ent),PQS (pqs),Amber (prep),Q-Chem (qcout),MDL RXN (rxn),MDL Isis (sdf,sd),SMILES (smi),TurboMole (tmol),OpenEye (bin),Unichem (unixyz),ViewMol (vmol),General XML (xml),XYZ (xyz),Yasara.org (yob)。
8. 可以输出的文件格式有:Alchemy (alc),MSI BGF (bgf),OpenEye (bin),Dock 3.5 (box),Ball & Stick (bs),Chem3D (c3d1,c3d2),Cacao (caccrt,cacint),CAChe (cache),MSI Biosym/Insight II (car),Chemtool (cht),Chemical Markup Language (cml,cmlr),Gaussian 98/03 input (com,gau),BRABO (crd),Chemical Resource Kit (crk2d,crk3d),Accelrys/MSI Quanta (csr) CSD (cssr),ChemDraw (ct),DMol3 (dmol),Feature (feat),Fenske-Hall Z-Matrix (fh),Fingerprint (fpt),Free Form Fractional (fract),FastSearching (fs),GAMESS (gamin,inp),Ghemical (gpr),GROMOS (gr96a,gr96n),Hyperchem (hin),InchI (inchi),Jaguar (jin),MDL Molfile (mdl,mol),MMADS (mmads),MacroModel (mmod,out,dat),Sybyl (mol2,mpd),MOPAC (mopcrt),MPQC (mpqcin),NWChem (nw),PCModel (pcm),Protein Data Bank (pdb,ent),POV-Ray (pov),PQS (pqs),Q-Chem (qcin),Open Babel Report (report),MDL RXN (rxn),MDL Isis (sdf,sd),SMILES (smi,fix),TurboMole (tmol),Titles (txt),Tinker (txyz),Unichem (unixyz),ViewMol (vmol),XED (xed),XYZ (xyz),Yasara.org (yob),ZINDO (zin)。