24СʱÈÈÃŰæ¿éÅÅÐаñ    

²é¿´: 1222  |  »Ø¸´: 1

Lionzaka

гæ (³õÈëÎÄ̳)

[½»Á÷] С°×ÌáÎÊ ¹ØÓÚµ¥Î»×ª»»

¸Õ¸Õ½Ó´¥LAMMPS£¬±¾ÉíÎïÀí»ù´¡Ò²²»ÊǺܺ㬲»Ì«»áÉèÖÃһЩ²ÎÊý¡£±¾ÈËÖ÷ҪʹÓÃLAMMPSÑо¿¾Ûµç½âÖÊÈÜÒº¡£

Ñ¡ÓÃLJÏ໥×÷ÓÃÊÆ£¬½«LJ±í´ïʽÖЦÅ×÷ΪÄÜÁ¿µ¥Î»£»½«¿âÂ×ÄÜ×÷Ϊ¾²µçÏ໥×÷Ó㬿âÂ×Ç¿¶ÈϵÊý¦£=lb/l0£¬lbÊÇBjerrum³¤¶È£¬l0Êdz¤¶Èµ¥Î»¡£¦£È¡ÖµÔÚ0.1-7.0Ö®¼ä¡£ÔÚʹÓÃÀÉÖ®Íò¶¯Á¦Ñ§½øÐÐÄ£Äâʱ£¬ÐèÌṩζȣ¬ÏëÖªµÀÈçºÎ¼ÆËãζȡ£

Èç¹û°´ÕÕÄÜÁ¿µ¥Î»À´Ëµ£¬¦Å=kbT£¬ÄÇÕâÀïTÆñ²»ÊÇ1/kb?

ÒÔ¼°ÔÚBjerrum³¤¶ÈÖÐÓÐÕæ¿Õ½éµç³£Êý£¬Õâ¸öÒªÈçºÎת»»Îªµ¥Î»ÎªljϵÄÊýÖµ£¿


ÏÂÃæÊÇinÎļþ¡£
# BD simulation of polyelectrolyte polymer in counterion ion

echo              screen   

units                 lj  # µ¥Î»
dimension         3   # BOXά¶È
#newton           on  # ĬÈÏÊÇon£¬ÌåÏµÌØ±ð´óµÄʱºò¿ÉÒÔoff
boundary          p p p # ÖÜÆÚÐԱ߽ç
atom_style        full  # Ô­×ÓÀàÐÍ ÖØµãÐèÒª¸ãÇå³þ

bond_style        harmonic   # ÉèÖüü¡¢½ÇÏ໥×÷ÓÃ
angle_style       harmonic

read_data         data.file   # ¶ÁÈ¡dataÎļþ

pair_style        lj/cut/coul/long 1.12246 8.0  # ÉèÖöÔÏ໥×÷ÓÃ
pair_coeff        1 1 1.0 1.0  
pair_coeff        1 2 1.0 0.8 0.898    # 0.8*1.12246
pair_coeff        2 2 1.0 0.6 0.673    # 0.6*1.12246
pair_modify       shift yes #±£Ö¤ÄÜÁ¿ÔڽضϵãʱΪ0

#pair_style        soft 1.12246
#pair_coeff        * * 10.0

bond_coeff        1 5000.0 1.0  #¼ü¡¢½ÇµÄϵÊý
angle_coeff       1 50.0 180.0

kspace_style      pppm 1.0e-4
kspace_modify     order 6

###########################################
# ÄÜÁ¿×îС»¯

minimize          1.0e-4 1.0e-6 10000 100000   


# дfixÓï¾ä£¬ÊµÏÖ·Ö×Ó¶¯Á¦Ñ§Ä£Äâ-ÀÉÖ®Íò¶¯Á¦Ñ§

neighbor          0.3 bin
#neigh_modify     every 2 delay 10 check yes page 100000 #delay 10 ´ú±í¸ô10²½

velocity          all create 1.2 4928459 rot yes dist gaussian

fix               10 all nve
fix               20 all langevin 1.2 1.2 1000.0 699483  #zero yes

thermo            1000
thermo_style      custom step temp pe etotal press vol

# ³ÚÔ¥¹ý³Ì
dump              1 all atom 1000 dump1.lammpstrj #ÊÕ¼¯Êý¾Ý,¸ô1000²½ÊÕ¼¯Ò»¸ö
run               10000

# data collection
undump            1
dump              2 all custom 1000 dump2.lammpstrj id type mol x y z vx vy vz fx fy fz
run               100000
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

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

Lionzaka

гæ (³õÈëÎÄ̳)

»¹ÓÐÏëÖªµÀÔÚlj/cut/coul/longÏ໥×÷ÓÃÊÆÖУ¬¿âÂ×ÊÆ±í´ïʽÀïÒýÈëеij£Á¿C×÷ΪÄÜÁ¿×ª»»³£Êý£¬Õâ¸öÖµÊǶàÉÙ£¿
2Â¥2023-03-02 17:33:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ Lionzaka µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 314Çóµ÷¼Á +6 ÎÞи¿É»÷µÄ¾ÞÈË 2026-03-12 6/300 2026-03-12 15:46 by »¨¿ª¸»¹óÐÒ¸£ÈËÉ
[¿¼ÑÐ] Ò»Ö¾Ô¸Öпƴó²ÄÁÏÓ뻯¹¤¡£353·ÖÄܵ÷¼Áµ½ÄÄ£¿ +5 MayUxw1 2026-03-08 10/500 2026-03-12 15:46 by EBSD
[¿¼ÑÐ] 290 ²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +8 Nebulala 2026-03-08 8/400 2026-03-12 15:19 by wyb0328
[¿¼ÑÐ] 085701»·¾³¹¤³Ìר˶Çóµ÷¼Á +8 Ó×ÖÉÔ°´ó°à´òÊÖ 2026-03-08 8/400 2026-03-12 15:12 by ÿÌìÖ»°ÚһС»á
[¿¼ÑÐ] 2026¿¼ÑÐÇóµ÷¼Á-²ÄÁÏÀà-±¾¿Æ211Ò»Ö¾Ô¸985-³õÊÔ301·Ö +10 ³æÓÑ233 2026-03-07 11/550 2026-03-12 14:52 by ruiyingmiao
[¿¼ÑÐ] 274Çóµ÷¼Á0856²ÄÁÏ»¯¹¤ +9 z2839474511 2026-03-11 10/500 2026-03-11 23:46 by BruceLiu320
[¿¼²©] ÊÛSCIÒ»ÇøT0PÎÄÕ£¬ÎÒ:8.O.5.5.1.O.5.4,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 7x4iz20zqa 2026-03-11 8/400 2026-03-11 19:32 by s9xj0iuolc
[¿¼ÑÐ] Çóµ÷¼Á +4 º×åÛÓèÇä 2026-03-09 4/200 2026-03-11 10:47 by @ìªìªìªìª
[¿¼ÑÐ] 312Çóµ÷¼Á +5 İå·Ï£ 2026-03-10 5/250 2026-03-11 07:18 by macy2011
[¿¼ÑÐ] 306Çóµ÷¼Á +3 ÌÆÞ²Þ² 2026-03-09 3/150 2026-03-10 22:30 by peike
[¿¼ÑÐ] ²ÄÁϹ¤³Ìר˶µ÷¼Á×Ô¼öÐÅ£¬³õÊÔ323 +6 Àî°×26 2026-03-07 6/300 2026-03-10 16:16 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 327·ÖÇóµ÷¼Á086 +4 Î÷ºìÊÁ?С˧ 2026-03-09 7/350 2026-03-10 14:47 by ruiyingmiao
[¿¼ÑÐ] Ò»Ö¾Ô¸£ºÎ人Àí¹¤£¬²ÄÁϹ¤³Ì£¬Ó¢¶þÊý¶þ ×Ü·Ö314 +3 2202020125 2026-03-10 4/200 2026-03-10 13:54 by xiongyaxuan
[¿¼ÑÐ] 085701»·¾³¹¤³Ì295Çóµ÷¼Á£¬Ò»Ö¾Ô¸AÇø211 +8 µÈ´ºÀ´£¬ 2026-03-06 9/450 2026-03-10 10:38 by ɳĮ֮ºü994
[¿¼ÑÐ] 295¸´ÊÔµ÷¼Á +4 ¼òľChuFront 2026-03-09 4/200 2026-03-09 21:49 by wangjihu
[¿¼ÑÐ] 310 070300»¯Ñ§Çóµ÷¼Á +4 ÆË·çÁåµÄè 2026-03-08 5/250 2026-03-09 19:46 by 30660438
[¿¼ÑÐ] 293Ò»Ö¾Ô¸»ª¶«Àí¹¤ 0817»¯Ñ§¹¤³ÌÓë¼¼Êõ µ÷¼Á +5 fjj0912 2026-03-07 5/250 2026-03-09 09:13 by 30660438
[¿¼ÑÐ] Çóµ÷¼Á£¬²»¹Üʲôרҵ£¬ÎÒÊÇ¿ÉËÜÔìµÄÈ˲Åһö£¬Ï£ÍûÓöµ½Öª¼ºÀÏʦÀÌÀÌÎÒ +4 13102137290 2026-03-06 5/250 2026-03-07 21:21 by lissomchan
[¿¼ÑÐ] 070300»¯Ñ§Çóµ÷¼Á292·Ö +3 ´òìÈeee 2026-03-07 3/150 2026-03-07 20:04 by houyaoxu
[¿¼ÑÐ] ²»ÏÞѧУרҵµÄµ÷¼Áͬѧ¿´¹ýÀ´ +5 °¡°Ú°¡°Ú 2026-03-05 9/450 2026-03-06 12:06 by °¡°Ú°¡°Ú
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û