±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 4708  |  »Ø¸´: 50
±¾Ìû²úÉú 4 ¸ö Ä£ÄâEPI £¬µã»÷ÕâÀï½øÐв鿴

bay__gulf

½ð³æ (ÖøÃûдÊÖ)

ÁõËÕÖÝ

¡ï ¡ï ¡ï ¡ï ¡ï
ghcacj(½ð±Ò+5, Ä£ÄâEPI+1):лл£¬ÕâÊÇÕï·Ñ¡£ 2010-11-10 12:00:44
ÒýÓûØÌû:
Originally posted by qasd at 2010-11-09 20:59:33:
Çë½ÌÒ»¸ögmxµÄÎÊÌâ
²»ÖªµÀbayÐÖÓùýgmxµÄÊÆ±íû£¿¹ØÓڳɼüÊÆÊÆ±íµÄµÚÈýÁУ¬ÊÇʹÓÃÔ­º¯ÊýµÄ
µ¼Êý¼ÆË㣿»¹ÊÇʹÓÃÊýÖµµ¼Êý¼ÆË㣿

ÊÇÎÊֵΪ1,2 µÄÒ»ÁÐÂð, the term func is 1 for harmonic and 2 for GROMOS-96 bond and angle potentials.
³ÌÐòÄÚ²¿Í¬Ê±¶¨ÒåÁ˼ÆËãÄÜÁ¿ºÍ¼ÆËãÁ¦µÄ±í´ïʽ, ÄÜÁ¿ºÍÁ¦ÊÇÓò»Í¬º¯Êý·Ö±ð¼ÆËãµÄ.
Ò²¾ÍÊÇ˵, ʹÓÃÔ­º¯Êý(ÄÜÁ¿º¯Êý)µÄµ¼Êý¼ÆËã(Á¦)
11Â¥2010-11-10 11:28:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

qasd

ľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ghcacj(½ð±Ò+1):¹ÄÀø 2010-11-11 10:00:34
лл£¬ÊÇÁ¦µÄÄÇÒ»ÁУ¬µ«ÊÇÓÃÔ­º¯ÊýµÄµ¼Êý¼ÆËã»á³öÎÊÌ⣬ÓÃÕâÑùµÃµ½µÄÁ¦¼ÆËã»á±¨Ò»¸öthe forces deviate on average XXX% from minus the numerical derivative of the potentialµÄwarning£¬¶øÓÃf¡®(x)=f(x+1)-f(x-1)/(x+1)-(x-1)ÕâÑùµÄÊýÖµÇóµ¼·½·¨µÃµ½Á¦·´¶ø²»±¨´í£¬µ«ÊÇÕâÁ½×éÁ¦µÄÊýÖµÏà²îºÜ´ó¡£ºÜ»³ÒÉÕâÖÖÊýÖµÇó·¨Çó³öÀ´µÄÁ¦ÊDz»¶ÔµÄ£¬bayÐÖÄÜ·ñÖ¸µãÏÂÕâ¸öÎÊÌ⣿
12Â¥2010-11-10 21:24:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

bay__gulf

½ð³æ (ÖøÃûдÊÖ)

ÁõËÕÖÝ

¡ï ¡ï ¡ï ¡ï
ghcacj(½ð±Ò+4):лл£¬ÕâÊÇÕï·Ñ¡£ 2010-11-11 10:00:44
ÒýÓûØÌû:
Originally posted by qasd at 2010-11-10 21:24:00:
лл£¬ÊÇÁ¦µÄÄÇÒ»ÁУ¬µ«ÊÇÓÃÔ­º¯ÊýµÄµ¼Êý¼ÆËã»á³öÎÊÌ⣬ÓÃÕâÑùµÃµ½µÄÁ¦¼ÆËã»á±¨Ò»¸öthe forces deviate on average XXX% from minus the numerical derivative of the potentialµÄwarning£¬¶øÓÃf¡®(x)=f(x+1)-f(x ...

f(x+1)-f(x-1)/(x+1)-(x-1) Ö»ÊÇÔ­º¯ÊýµÄ²î·Ö¶ø²»ÊÇ΢·Ö, µ±"1"->0µÄʱºò²ÅÊÇ΢·Ö.
Èô²»ÊÇ|x|>>1ʱºò,Îó²îÊǺܴóµÄ.
ÖÁÓÚÄǸöwarning, ¿ÉÄÜÊÇÌåϵûÓе½Æ½ºâµÄÔµ¹Ê°É
13Â¥2010-11-10 21:54:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaowu787

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ghcacj(½ð±Ò+1):¹ÄÀø 2010-11-16 15:17:43
ÒýÓûØÌû:
Originally posted by bay__gulf at 2010-10-12 09:22:27:
±¾ÌùÓ¦ghcacj °æÖ÷ÑûÇ뽨Á¢
ÌÖÂÛnamd/vmd,gmxµÈÈí¼þ´¦ÀíË®ÈÜÒº,µ°°×,Á×Ö¬µÈÉú»¯ÌåϵµÄÄ£Ð͹¹½¨¼°MD Ä£Äâ
ÌÖÂÛË®ÔÚÄÉÃ×ͨµÀ,ÈçAQPs,CNT,PNT,GAµÈ,Öнṹ¼°´«ÊäµÄÀíÂÛ¼°Ä£ÄâÑо¿

±¾Ñ§ÄêÃæÁÙ±ÏÒµ¼°Éýѧ,¿ÉÄܳ鲻 ...

VMD¼ÆËãRDFʱset unit cellµÄÉèÖÃÎÊÌâ
¶ÔÓÚÄ£Äâ¹ý³ÌÖÐÌå»ý·¢Éú±ä»¯µÄÌåϵ£¬set unit cell¸ÃÈçºÎÉèÖÃÄØ£¿ÊÇÉèÖóõʼ½¨Ä£Ê±µÄa,b,c£¬»¹ÊÇÌå»ý±ä»¯ºóijһʱ¿ÌµÄlx,ly,lz£¿ÕâÒ»µã²»Ã÷°×£¬ÇëÖ¸µãÒ»ÏÂ.лл£¡
14Â¥2010-11-16 14:39:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

bay__gulf

½ð³æ (ÖøÃûдÊÖ)

ÁõËÕÖÝ

¡ï ¡ï ¡ï
ghcacj(½ð±Ò+3):лл£¬ÕâÊÇÕï·Ñ¡£ 2010-11-16 16:46:23
ÒýÓûØÌû:
Originally posted by xiaowu787 at 2010-11-16 14:39:57:



VMD¼ÆËãRDFʱset unit cellµÄÉèÖÃÎÊÌâ
¶ÔÓÚÄ£Äâ¹ý³ÌÖÐÌå»ý·¢Éú±ä»¯µÄÌåϵ£¬set unit cell¸ÃÈçºÎÉèÖÃÄØ£¿ÊÇÉèÖóõʼ½¨Ä£Ê±µÄa,b,c£¬»¹ÊÇÌå»ý±ä»¯ºóijһʱ¿ÌµÄlx,ly,lz£¿ÕâÒ»µã²»Ã÷°×£¬ÇëÖ¸µãÒ»ÏÂ.лл£¡

ÓÃÿ¸öframe µÄÌå»ýÊý¾Ý°É
Õý½»ºÐ×Ó¿ÉÒÔÓÃmolinfo top get {a b c} »ñµÃ, Èý¸ö½Ç¶ÈΪalpha,betaºÍgamma
15Â¥2010-11-16 16:45:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaowu787

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ghcacj(½ð±Ò+1):¹ÄÀø 2010-11-17 13:00:27
ÒýÓûØÌû:
Originally posted by bay__gulf at 2010-11-16 16:45:29:

ÓÃÿ¸öframe µÄÌå»ýÊý¾Ý°É
Õý½»ºÐ×Ó¿ÉÒÔÓÃmolinfo top get {a b c} »ñµÃ, Èý¸ö½Ç¶ÈΪalpha,betaºÍgamma

¶þÔªºÏ½ðÌåϵ¡£Õý½»ºÐ×Ó£¬µ¼ÈëxyzÎļþºó£¬ÓÃmolinfo top get {a b c} £¬½á¹ûΪ0.0000 0.0000 0.0000¡£ÄÄÀïÓÐÎÊÌ⣿лл

[ Last edited by xiaowu787 on 2010-11-16 at 19:06 ]
16Â¥2010-11-16 19:00:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

bay__gulf

½ð³æ (ÖøÃûдÊÖ)

ÁõËÕÖÝ

¡ï ¡ï
ghcacj(½ð±Ò+2):лл£¬ÕâÊÇÕï·Ñ¡£ 2010-11-17 13:00:09
ÒýÓûØÌû:
Originally posted by xiaowu787 at 2010-11-16 19:00:17:



¶þÔªºÏ½ðÌåϵ¡£Õý½»ºÐ×Ó£¬µ¼ÈëxyzÎļþºó£¬ÓÃmolinfo top get {a b c} £¬½á¹ûΪ0.0000 0.0000 0.0000¡£ÄÄÀïÓÐÎÊÌ⣿лл

[ Last edited by xiaowu787 on 2010-11-16 at 19:06 ]

xyz ÎļþÀïÃæÃ»ÓкÐ×ÓÐÅÏ¢, ´Ó±ðµÄµØ·½¶Á½øÈ¥°É
17Â¥2010-11-16 20:31:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaowu787

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by bay__gulf at 2010-11-16 20:31:10:

xyz ÎļþÀïÃæÃ»ÓкÐ×ÓÐÅÏ¢, ´Ó±ðµÄµØ·½¶Á½øÈ¥°É

ÊÇÕâÑùѽ£¬Ð»Ð»ÁË.
18Â¥2010-11-17 08:54:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gzgzgz

Í­³æ (СÓÐÃûÆø)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
Çë½Ìbay_gulf£¬ºÜ¸ÐÐËȤ£¬ÄãÃÇ×öË®·Ö×Óͨ¹ýĤͨµÀµÄÄ£ÄâÖУ¬¹Û²ìµ½µÄË®·Ö×ӵij¯Ïò£¨¼´Æäpermanent dipoleµÄ·½Ïò£©ÊDz»ÊǶ¼´óÖÂÊÇ´¹Ö±µÄ£¿×óÓÒÒ¡°ÚµÄ·ù¶È´ó¸ÅÓжàÉÙ£¿ÔÚ²»Í¬µÄĤͨµÀÀï¶¼ÊÇÒ»ÑùµÄÂð£¿
19Â¥2010-11-26 02:23:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

bay__gulf

½ð³æ (ÖøÃûдÊÖ)

ÁõËÕÖÝ

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
ghcacj(½ð±Ò+10, Ä£ÄâEPI+1):лл£¬ÕâÊÇÕï·Ñ¡£ 2010-11-26 10:38:07
ÒýÓûØÌû:
Originally posted by gzgzgz at 2010-11-26 02:23:58:
Çë½Ìbay_gulf£¬ºÜ¸ÐÐËȤ£¬ÄãÃÇ×öË®·Ö×Óͨ¹ýĤͨµÀµÄÄ£ÄâÖУ¬¹Û²ìµ½µÄË®·Ö×ӵij¯Ïò£¨¼´Æäpermanent dipoleµÄ·½Ïò£©ÊDz»ÊǶ¼´óÖÂÊÇ´¹Ö±µÄ£¿×óÓÒÒ¡°ÚµÄ·ù¶È´ó¸ÅÓжàÉÙ£¿ÔÚ²»Í¬µÄĤͨµÀÀï¶¼ÊÇÒ»ÑùµÄÂð£¿

ÄúºÃ, ÊÇ˵ÎÒÃÇÄÇÆªÎÄÕÂÖеÄÇéÐÎô
Ë®·Ö×ÓÔÚ¿çĤPNTÖв¢²»¶¼ÊÇ´¹Ö±µÄ, ÒòΪÆäÊܵ½Á½¸ö·½ÃæµÄ×÷ÓÃ
ÆäÒ»ÊÇÈÈÔ˶¯, ƫһµãµÄìØÒª±ÈÍêÈ«´¹Ö±µÄìØÐ¡µÃ¶à
Æä¶þÊǹܿڸ½½üµÄÇ¿¶¨ÏòÁ¦,ʹµÃ¸ÃÁ½¸öλÖÃË®Á´µÄż¼«·½ÏòÏà·´
¼ÓÖ®ËùÓÐË®ÐγÉÇâ¼üÍøÂç, »¥ÏàÇ£ÖÆ


ÔÚCNT ÖÐ, Ë®ÒÔÇâ¼üÁ´µÄÐÎʽ´æÔÚ, O---H - O---H - O---H
¶àÓàµÄÄǸöH ¾ÍÖ¸ÏòÍâÃæ, ¾ßÌåÊÇʲô¹¹ÐÍ¿´CNT µÄ½á¹¹(Ö÷ÒªÊÇÖ±¾¶)
AQPs ÖеĽṹÓëÆäÀàËÆ

Ë®ÔÚ»·6ëÄÄÉÃ×¹ÜÖÐ, ÎÞ·¨ÐγÉÇâ¼üÍøÂç, ˮӦ¸Ã¸üÒ×´¹Ö±,
J. Phys. Chem. B 2010, 114, 12183¨C12192
Õâ¸öϸ½ÚÉϵÄÌÖÂÛ»¹Ã»ÓÐ×ö
20Â¥2010-11-26 09:30:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ bay__gulf µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 285Çóµ÷¼Á +7 AZMK 2026-04-05 12/600 2026-04-07 00:18 by AZMK
[¿¼ÑÐ] 288»·¾³×¨Ë¶,Çóµ÷²ÄÁÏ·½Ïò +19 lllllos 2026-04-04 22/1100 2026-04-06 22:58 by chenzhimin
[¿¼ÑÐ] 277Çóµ÷¼Á +3 Äß½¨Éè 2026-04-06 3/150 2026-04-06 22:39 by qlm5820
[¿¼ÑÐ] 287Çóµ÷¼Á +3 ͨÐÅѧ˶081000 2026-04-03 4/200 2026-04-06 21:03 by going home
[¿¼ÑÐ] 285Çóµ÷¼Á +4 ¶ñ·¨´ó¶þµÄÆøÎ¶ß 2026-04-05 5/250 2026-04-05 20:32 by 286640313
[¿¼ÑÐ] 282Çóµ÷¼Á +3 aaa³µÁ¾ 2026-04-01 3/150 2026-04-05 17:03 by yulian1987
[¿¼ÑÐ] Ò»Ö¾Ô¸±±½»´ó²ÄÁϹ¤³Ì×Ü·Ö358Çóµ÷¼Á +6 cs0106 2026-04-05 6/300 2026-04-05 16:34 by imissbao
[¿¼ÑÐ] 328·Öµ÷¼Á +6 ÃÅmen 2026-04-04 6/300 2026-04-05 13:40 by imissbao
[¿¼ÑÐ] 358Çóµ÷¼Á +7 Çïgk 2026-04-04 7/350 2026-04-05 13:29 by huangmoli
[¿¼ÑÐ] 278Çóµ÷¼Á +14 ·¶æÃÄÈ 2026-04-04 15/750 2026-04-04 22:15 by lqwchd
[¿¼ÑÐ] ÇóÉúÎïѧµ÷¼Á +14 15172915737 2026-04-01 14/700 2026-04-04 20:13 by babysonlkd
[¿¼ÑÐ] 309·Ö085801Çóµ÷¼Á +11 MY_angel 2026-03-31 11/550 2026-04-04 19:11 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Çóµ÷¼Á£º085600²ÄÁÏÓ뻯¹¤£¬¿¼²Ä¿Æ»ù£¬×Ü·Ö319 +21 678lucky 2026-03-31 26/1300 2026-04-04 16:22 by dongzh2009
[¿¼ÑÐ] ²ÄÁÏרҵ383Çóµ÷¼Á +8 ¹ùÑôÑôÑô³É 2026-04-03 8/400 2026-04-04 10:29 by Rednal.
[¿¼ÑÐ] 338Çóµ÷¼Á +7 êɹ¦? 2026-04-03 7/350 2026-04-03 16:46 by wxiongid
[¿¼ÑÐ] 312 »¯¹¤»òÖÆÒ©µ÷¼Á +8 ССī123 2026-04-02 9/450 2026-04-03 09:12 by zhouxiaoyu
[¿¼ÑÐ] ²ÄÁÏ340·Öµ÷¼Á +7 ÏÄÒ¹Íí·ç_long 2026-04-02 9/450 2026-04-02 21:20 by dongzh2009
[¿¼ÑÐ] 282Çóµ÷¼Á +13 ºôÎü¶¼ÊǼõ·Ê 2026-04-01 13/650 2026-04-02 14:10 by baoball
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©¿Æ¼¼´óѧ²ÄÁÏѧ˶328·ÖÇóµ÷¼Á +6 1¶Îʱ¼ä 2026-03-31 7/350 2026-04-02 13:57 by 3041
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©¿Æ¼¼´óѧ085601²ÄÁϹ¤³ÌÓ¢Ò»Êý¶þ³õÊÔ×Ü·Ö335Çóµ÷¼Á +9 Ë«ÂíβƦÀϰå2 2026-04-01 9/450 2026-04-02 12:14 by oooqiao
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û