| ²é¿´: 3490 | »Ø¸´: 10 | ||
Çà´ºåÐÒ£°¡Ð³æ (СÓÐÃûÆø)
|
[ÇóÖú]
Çó¾È£¬ÈçºÎ½«xyz¸ñʽµÄÎļþת»¯Îª¿ÉÒÔÈÃlammps¶ÁµÄdataÎļþ£¬Çó´óÉñ£¬¸Ð¼¤²»¾¡ ¡£ ÒÑÓÐ2È˲ÎÓë
|
|
ÈçÌâ/ |
» ²ÂÄãϲ»¶
366Çóµ÷¼Á
ÒѾÓÐ9È˻ظ´
²ÄÁϹ¤³Ì085601£¬270Çóµ÷¼Á
ÒѾÓÐ37È˻ظ´
279ѧ˶ʳƷרҵÇóµ÷¼ÁԺУ
ÒѾÓÐ18È˻ظ´
290µ÷¼ÁÉúÎï0860
ÒѾÓÐ31È˻ظ´
Ò»Ö¾Ô¸085802 323·ÖÇóµ÷¼Á
ÒѾÓÐ13È˻ظ´
277Çóµ÷¼Á
ÒѾÓÐ23È˻ظ´
322Çóµ÷¼Á£¬08¹¤¿Æ
ÒѾÓÐ4È˻ظ´
²ÄÁϹ¤³Ì281»¹Óе÷¼Á»ú»áÂð
ÒѾÓÐ30È˻ظ´
»¯Ñ§070300 Çóµ÷¼Á
ÒѾÓÐ16È˻ظ´
»¯¹¤Ñ§Ë¶294·Ö£¬Çóµ¼Ê¦ÊÕÁô
ÒѾÓÐ12È˻ظ´
bluewhale
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 58 (³õÖÐÉú)
- ½ð±Ò: 8438.3
- É¢½ð: 50
- ºì»¨: 10
- Ìû×Ó: 890
- ÔÚÏß: 362.2Сʱ
- ³æºÅ: 278289
- ×¢²á: 2006-09-10
- רҵ: Äý¾Û̬ÎïÐÔI:½á¹¹¡¢Á¦Ñ§ºÍ
|
½ö½ö.xyzת¹ýÈ¥ÊDz»ÍêÕûµÄ£¨¼ûÏ£©£¬»¹ÓÐbond, angle, dihedralµÄ¶¨Òå¡£ xyz2lmp.m -------------- function xyz2lmp(f_xyz) % This script converts .xyz file to lammps data file. % Input: % f_xyz: name of the input .xyz file. % Example: % xyz2lmp('PdAu.xyz') % NOTE: The second line must be in specified format as: % PdAu xlo xhi ylo yhi zlo zhi % Poweed by Xianbao Duan % Email: xianbao.d@gmail.com % Website: http://www.52souji.net/ % open the .xyz file fidin = fopen(f_xyz,'r'); if fidin == -1 error('Failed to open the file. Please check!'); end % number of all the atoms atom_num_a = fscanf(fidin,'%d'); % comment comment = textscan(fidin,'%s %f %f %f %f %f %f',1); xlo = comment{2}; xhi= comment{3}; ylo = comment{4}; yhi= comment{5}; zlo = comment{6}; zhi= comment{7}; % coordinates of the atoms atoms = textscan(fidin,'%s %f %f %f',atom_num_a); fclose(fidin); % initialize type_name = atoms{1}(1); % names of types atom_num(1) = 1; % atom number of each type % sort the atoms according to their types for i = 2: length(atoms{1}) flag = 0; for j = 1:length(type_name) if strcmp(atoms{1}(i),type_name(j)) == 1 atom_num(j) = atom_num(j) + 1; flag = 1; break; end end if flag == 0 type_name(end+1) = atoms{1}(i); atom_num(end+1) = 1; end end type_num = length(type_name); % write the lammps file outfilename = strrep(f_xyz,'.xyz','.lmp'); fidout = fopen(outfilename, 'w'); new_comment = ['Converted from .xyz to .lmp @ ',datestr(now) ]; fprintf(fidout,'%s\n\n',new_comment); fprintf(fidout,'%d \t %s\n',atom_num_a,'atoms'); fprintf(fidout,'%d \t %s\n',type_num,'atom types'); fprintf(fidout,'%f %f \t%s\n',xlo,xhi,'xlo xhi'); fprintf(fidout,'%f %f \t%s\n',ylo,yhi,'ylo yhi'); fprintf(fidout,'%f %f \t%s\n\n',zlo,zhi,'zlo zhi'); fprintf(fidout,'%s\n\n','Atoms'); % the data for i = 1:length(atoms{1}) for j = 1:type_num if strcmp(atoms{1}(i),type_name(j)) == 1 fprintf(fidout,'%d \t %d \t %f \t %f \t %f \n',... i,j,atoms{2}(i),atoms{3}(i),atoms{4}(i)); break; end end end fclose(fidout); |
8Â¥2015-12-08 11:05:38
luftf
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 51 (³õÖÐÉú)
- ½ð±Ò: 3257.7
- É¢½ð: 685
- ºì»¨: 19
- Ìû×Ó: 541
- ÔÚÏß: 200.2Сʱ
- ³æºÅ: 821742
- ×¢²á: 2009-08-04
- ÐÔ±ð: GG
- רҵ: ½ðÊô²ÄÁϵÄÁ¦Ñ§ÐÐΪ
2Â¥2015-12-07 20:16:28
cyfjkf
ÖÁ×ðľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 2 (Ó×¶ùÔ°)
- ½ð±Ò: 21482.9
- ºì»¨: 106
- Ìû×Ó: 1996
- ÔÚÏß: 128.3Сʱ
- ³æºÅ: 102756
- ×¢²á: 2005-11-14
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
3Â¥2015-12-07 21:18:57
bluewhale
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 58 (³õÖÐÉú)
- ½ð±Ò: 8438.3
- É¢½ð: 50
- ºì»¨: 10
- Ìû×Ó: 890
- ÔÚÏß: 362.2Сʱ
- ³æºÅ: 278289
- ×¢²á: 2006-09-10
- רҵ: Äý¾Û̬ÎïÐÔI:½á¹¹¡¢Á¦Ñ§ºÍ
4Â¥2015-12-07 23:34:49
Çà´ºåÐÒ£°¡
гæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 414.6
- ºì»¨: 1
- Ìû×Ó: 202
- ÔÚÏß: 28.9Сʱ
- ³æºÅ: 2465810
- ×¢²á: 2013-05-15
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔI:½á¹¹¡¢Á¦Ñ§ºÍ
5Â¥2015-12-08 09:10:26
Çà´ºåÐÒ£°¡
гæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 414.6
- ºì»¨: 1
- Ìû×Ó: 202
- ÔÚÏß: 28.9Сʱ
- ³æºÅ: 2465810
- ×¢²á: 2013-05-15
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔI:½á¹¹¡¢Á¦Ñ§ºÍ
6Â¥2015-12-08 09:11:39
Çà´ºåÐÒ£°¡
гæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 414.6
- ºì»¨: 1
- Ìû×Ó: 202
- ÔÚÏß: 28.9Сʱ
- ³æºÅ: 2465810
- ×¢²á: 2013-05-15
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔI:½á¹¹¡¢Á¦Ñ§ºÍ
7Â¥2015-12-08 09:12:52
bluewhale
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 58 (³õÖÐÉú)
- ½ð±Ò: 8438.3
- É¢½ð: 50
- ºì»¨: 10
- Ìû×Ó: 890
- ÔÚÏß: 362.2Сʱ
- ³æºÅ: 278289
- ×¢²á: 2006-09-10
- רҵ: Äý¾Û̬ÎïÐÔI:½á¹¹¡¢Á¦Ñ§ºÍ
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
|
Ϊʲô²»×Ô¼º½¨£º units metal boundary p p p atom_style molecular lattice custom 2.4595 a1 1 0 0 a2 0 1.73203 0 a3 0.0 0.0 10 basis 0 0 0 basis 0.5 0.16666666666666666 0 basis 0.5 0.5 0 basis 0 0.6666666666666666 0 region box block 0 80 0 120 -0.5 0.5 create_box 1 box create_atoms 1 box region coldest block INF INF 0 1.5 INF INF region hottest block INF INF 60 61.5 INF INF mass 1 12 pair_style tersoff pair_coeff * * SiC_1994.tersoff C |
9Â¥2015-12-08 13:56:58
Çà´ºåÐÒ£°¡
гæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 414.6
- ºì»¨: 1
- Ìû×Ó: 202
- ÔÚÏß: 28.9Сʱ
- ³æºÅ: 2465810
- ×¢²á: 2013-05-15
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔI:½á¹¹¡¢Á¦Ñ§ºÍ
10Â¥2015-12-08 23:44:37













»Ø¸´´ËÂ¥
20