²é¿´: 3451  |  »Ø¸´: 12
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

xujc1983

ľ³æ (ÖøÃûдÊÖ)

¿à±ÆÇཷһö

[ÇóÖú] ÈçºÎÔÚLAMMPSÖÐÀûÓÃEPM2-mÁ¦³¡ÃèÊö³¬ÁÙ½çCO2

ÈçÌ⣬ÏëÀûÓÃLAMMPS½áºÏEPM2-mÁ¦³¡Ä£ÄⳬÁÙ½çCO2
EPM2-mÁ¦³¡È總ͼ
×Ô¼ºÊÔ×ÅдµÄinÎļþÈçÏ£¬Ëä˵¿ÉÒÔÔËÐУ¬µ«C-O¼ü³¤×ÜÊDz»¶Ô£¬²»ÖªÄÄλ´óÏÀ°ïæ½â»ó£¿
units            real
boundary         p p p
atom_style       full
atom_modify      map array
read_data        data.500CO2

pair_style       lj/charmm/coul/charmm 16.0 18.0 16.0 18.0
pair_coeff       1 1 0.0023266827 2.800
pair_coeff       1 2 0.0039798693 2.925
pair_coeff       2 2 0.0068077011 3.050
neighbor         2.5 bin
neigh_modify     every 100 delay 0 check no

fix                          1 all restrain bond 1 2 2000.0 2000.0 1.1491
thermo                          100
minimize         1.0e-6 1.0e-6 10000 10000
fix                          2 all npt temp 304.1 304.1 100.0 iso 72.8 72.8 2000.0
dump             1 all dcd 100 scCO2.dcd
dump_modify      1 unwrap yes
dump                         2 all xtc 100 scCO2.xtc
dump_modify      2 unwrap yes
thermo                          100
timestep         0.1    # fs
run              1000    # 50 ps

ÈçºÎÔÚLAMMPSÖÐÀûÓÃEPM2-mÁ¦³¡ÃèÊö³¬ÁÙ½çCO2
EPM2-m.jpg
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xujc1983

ľ³æ (ÖøÃûдÊÖ)

¿à±ÆÇཷһö

ÒýÓûØÌû:
6Â¥: Originally posted by ÍÅСů at 2016-07-08 01:11:47
ÇëÎÊΪʲôÓÃCharmnÄØ£¿ÎÒÓõÄLj/cut/Coul/Long£¿ÒòΪ¿´ÎÄÕÂÌáµ½Õâ¸öÁ¦³¡ÓõÄLj12¡ª6
...

˵ʵ»°£¬ÎÒÒ²Íü¼ÇÁË
7Â¥2016-07-08 11:01:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 13 ¸ö»Ø´ð

jiezhou5322

Òø³æ (ÕýʽдÊÖ)

Â¥Ö÷ÄãµÄÎÊÌâ½â¾öÁËÂð£¬lammpsÏÂÔõÑù±à¼­Á¦³¡ÄØ£¿
ÿ¸öÈËÖ»ÄÜÅãÄã×ßÒ»¶Î·³Ì
3Â¥2016-03-22 16:07:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÄäÃû

Óû§×¢Ïú (СÓÐÃûÆø)

±¾Ìû½öÂ¥Ö÷¿É¼û
4Â¥2016-07-07 15:37:37
ÒÑÔÄ   ÉêÇëÄ£ÄâEPI   »Ø¸´´ËÂ¥   ±à¼­   ²é¿´ÎÒµÄÖ÷Ò³

xujc1983

ľ³æ (ÖøÃûдÊÖ)

¿à±ÆÇཷһö

ÒýÓûØÌû:
4Â¥: Originally posted by ÍÅСů at 2016-07-07 15:37:37
Â¥Ö÷£¬ÄúºÃ¡£EPM2Ä£ÐÍÀïÒѾ­ÏÔʾ¼ü³¤ÊÇ1.149°£Ã×Á˰¡£¬ÄãÊÇÔõô֪µÀ¼ü³¤²»¶ÔµÄ£¿ÎÒ¿´µ½ÄãµÄÎļþÀïûÓмüÄܲÎÊý£¬ÇëÎÊbond_style Ñ¡harmonicµÄ»°£¬¼üÄܲÎÊýÊǶàÉÙÄØ£¿Õâ¸öÁ¦³¡µÄÎÄÕÂÉÏÎÒûÕÒµ½¡£

bond_style       harmonic
angle_style      harmonic
pair_style       lj/charmm/coul/charmm 16.0 18.0 16.0 18.0
bond_coeff       1 2000.0 1.1491     # CO2:C-O
angle_coeff      1 147.75 174.2      # CO2:O-C-O
pair_coeff       1 1 0.055852 2.757  # CO2:C-C
pair_coeff       1 2 0.094489 2.892  # CO2:C-O
pair_coeff       2 2 0.159852 3.033  # CO2:O-O
5Â¥2016-07-07 16:42:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 306Çóµ÷¼Á +4 chuanzhu´¨Öò 2026-03-18 4/200 2026-03-21 08:25 by laoshidan
[¿¼ÑÐ] 265Çóµ÷¼Á +3 Jack?k?y 2026-03-17 3/150 2026-03-21 03:17 by JourneyLucky
[¿¼ÑÐ] 354Çóµ÷¼Á +5 Tyoumou 2026-03-18 8/400 2026-03-21 00:35 by JourneyLucky
[¿¼ÑÐ] 311Çóµ÷¼Á +5 ¶¬Ê®Èý 2026-03-18 5/250 2026-03-21 00:16 by JourneyLucky
[¿¼ÑÐ] 317Çóµ÷¼Á +8 Éê×ÓÉêÉê 2026-03-19 13/650 2026-03-21 00:09 by Áõ¹úÉ­
[¿¼ÑÐ] 22408 344·Ö Çóµ÷¼Á Ò»Ö¾Ô¸ »ªµç¼ÆËã»ú¼¼Êõ +4 solanXXX 2026-03-20 4/200 2026-03-20 23:49 by alg094825
[¿¼ÑÐ] Ò»Ö¾Ô¸Äϲý´óѧ£¬327·Ö£¬²ÄÁÏÓ뻯¹¤085600 +9 Ncdx123456 2026-03-19 9/450 2026-03-20 23:41 by lovewei0727
[¿¼ÑÐ] 294Çóµ÷¼Á²ÄÁÏÓ뻯¹¤×¨Ë¶ +15 ݤÎÉ­ÁÖ 2026-03-18 15/750 2026-03-20 23:28 by JourneyLucky
[¿¼ÑÐ] 323Çóµ÷¼Á +3 ÍÝСͰ 2026-03-18 3/150 2026-03-20 22:54 by JourneyLucky
[¿¼ÑÐ] 265Çóµ÷¼Á +12 ÁºÁºÐ£Ð£ 2026-03-19 13/650 2026-03-20 21:01 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 295¸´ÊÔµ÷¼Á +8 ¼òľChuFront 2026-03-19 8/400 2026-03-20 20:44 by zhukairuo
[¿¼ÑÐ] 085410È˹¤ÖÇÄÜר˶317Çóµ÷¼Á£¨0854¶¼¿ÉÒÔ£© +4 xbxudjdn 2026-03-18 4/200 2026-03-20 09:07 by ²»168
[¿¼ÑÐ] 320Çóµ÷¼Á0856 +3 ²»ÏëÆðÃû×Ö112 2026-03-19 3/150 2026-03-19 22:53 by ѧԱ8dgXkO
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +4 18889395102 2026-03-18 4/200 2026-03-19 16:13 by 30660438
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤µ÷¼Á 324·Ö +10 llllkkkhh 2026-03-18 12/600 2026-03-19 14:33 by llllkkkhh
[¿¼ÑÐ] 0854£¬¼ÆËã»úÀàÕÐÊÕµ÷¼Á +3 ºúÀ±ÌÀ·ÅÌÇ 2026-03-15 6/300 2026-03-18 12:09 by Éϰ¶Éϰ¶¡­¡­..
[¿¼ÑÐ] ÉúÎïѧ071000 329·ÖÇóµ÷¼Á +3 ÎÒ°®ÉúÎïÉúÎﰮΠ2026-03-17 3/150 2026-03-18 10:12 by macy2011
[¿¼ÑÐ] ¿¼Ñл¯Ñ§Ñ§Ë¶µ÷¼Á£¬Ò»Ö¾Ô¸985 +4 ÕÅvvvv 2026-03-15 6/300 2026-03-17 17:15 by ruiyingmiao
[¿¼ÑÐ] Ò»Ö¾Ô¸£¬¸£ÖÝ´óѧ²ÄÁÏר˶339·ÖÇóµ÷¼Á +3 ľ×ÓmomoÇàÕù 2026-03-15 3/150 2026-03-17 07:52 by laoshidan
[¿¼ÑÐ] 289Çóµ÷¼Á +4 ÕâôÃû×ÖÕ¦Ñù 2026-03-14 6/300 2026-03-14 18:58 by userper
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û