24СʱÈÈÃŰæ¿éÅÅÐаñ    

²é¿´: 3431  |  »Ø¸´: 17

qyshang1989

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
10Â¥: Originally posted by lsloneil at 2015-07-10 10:57:39
"×ÔÓÉÄÜÃܶȷºº¯ÀíÂÛÓ¦¸Ã¾ÍÊÇÄú˵µÄÒºÌåÀíÂÛÀïµÄDFT°É£¿"
ÊÇ¡£

ÎÒ²»Çå³þÄãµ½µ×ÏëËãʲô£¬Ò»»á¶ùÔÚMSÀïÅÜDPD£¬Ò»»á¶ùÓÖÏë×ÅDFT£¬Ò»»á¶ùÓÖÏëÓÃgromacs¡£

Á÷ÌåDFT²»ÊôÓÚ·Ö×ÓÄ£Äâ·¶³ë£¬¶øÊǼÆËãÒºÌå½á ...

ллָµ¼£¬ÎÒÊÇÏëÓÃÈÜÒºÀíÂÛÖеÄDFTºÍ״̬·½³Ì½áºÏ£¬¼ÆËã»ìºÏÎïµÄ½çÃæÕÅÁ¦£¬µ«²»ÖªµÀÓÃÄĸöÈí¼þËãºÃ£¿ÄÜÖ¸µãÒ»ÏÂÂ𣿿ÎÌâ×éÄÚûÓÐÈËËã¹ý£¬ÓеãÎÞ´ÓÏÂÊÖ°¡
11Â¥2015-07-10 12:55:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lsloneil

ר¼Ò¹ËÎÊ (ÕýʽдÊÖ)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
11Â¥: Originally posted by qyshang1989 at 2015-07-09 16:55:00
ллָµ¼£¬ÎÒÊÇÏëÓÃÈÜÒºÀíÂÛÖеÄDFTºÍ״̬·½³Ì½áºÏ£¬¼ÆËã»ìºÏÎïµÄ½çÃæÕÅÁ¦£¬µ«²»ÖªµÀÓÃÄĸöÈí¼þËãºÃ£¿ÄÜÖ¸µãÒ»ÏÂÂ𣿿ÎÌâ×éÄÚûÓÐÈËËã¹ý£¬ÓеãÎÞ´ÓÏÂÊÖ°¡...

ÎÒû×ö¹ýDFT¡£ÈçÎÒ֮ǰËù˵µÄ£¬Á÷ÌåDFTûÓÐÒ»¸öͨÓõÄÈí¼þ£¬ºÜ¶à¿ÎÌâ×é¶¼ÓÐ×Ô¼ºµÄ´úÂ룬Äã¿ÉÒÔÁªÏµÏà¹Ø¿ÎÌâ×éµÄ¸ºÔðÈË¿´ËûÃÇÊÇ·ñÔ¸Òâ¸øÄãËûÃǵĴúÂë¡£ÍøÉÏÒ²¿ÉÄÜÓÐһЩÁ÷ÌåDFTµÄ¿ªÔ´Èí¼þ£¬ÐèÒªÄã×Ô¼ºÈ¥ËÑË÷£¬±ÈÈçÕâ¸ö
https://software.sandia.gov/tramonto/index.html

DFT´ÓÀíÂÛѧϰµ½ÉÏÊÖ¶¼ÐèÒªÒ»¶Îʱ¼ä¡£¸öÈ˾õµÃÈç¹ûÄãÒѾ­ÓнçÃæÄ£ÄâµÄÊý¾Ý¾ÍÓ¦¸ÃÏ뾡һÇа취´ÓÕâЩÊý¾ÝÖмÆËã±íÃæÕÅÁ¦£¬Õâ²»ÊǺÜÀ§ÄѵÄÊÂÇ飬һ°ãÀ´½²Ö»ÒªÖªµÀÁËѹÁ¦ÕÅÁ¿ÔÚxx,yy,zzÉϵķÖÁ¿¾Í¿ÉÒÔ¼ÆËã±íÃæÕÅÁ¦£¬¶à¿´Ò»ÏÂÏà¹ØÎÄÏ׺ÍÈí¼þµÄÊֲῴ±ðÈËÊÇÔõô´¦ÀíÊý¾ÝµÄ£¬È˳ó¾ÍÒª¶à¶ÁÊé¡£

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

12Â¥2015-07-11 05:21:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

qyshang1989

гæ (СÓÐÃûÆø)

Ëͺ컨һ¶ä
ÄÚÈÝÒÑɾ³ý
13Â¥2015-07-11 09:18:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaochong8693

ľ³æÖ®Íõ (ÎÄ̳¾«Ó¢)

¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
qyshang1989: ½ð±Ò+1 2015-07-11 13:23:42
Ϊ¥Ö÷ÁôÏÂÂúÂúµÄ×£¸£
×£¸£Â¥Ö÷ºÍ¸÷λ³æÓÑÊÂÊÂÈçÒ⣬ÃÎÏë³ÉÕæ£¡
14Â¥2015-07-11 10:15:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
qyshang1989: ½ð±Ò+1 2015-07-11 14:21:05
15Â¥2015-07-11 10:31:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
qyshang1989: ½ð±Ò+1 2015-07-11 14:21:08
16Â¥2015-07-11 10:39:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lsloneil

ר¼Ò¹ËÎÊ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
qyshang1989: ½ð±Ò+6 2015-07-11 14:20:01
ÒýÓûØÌû:
13Â¥: Originally posted by qyshang1989 at 2015-07-10 13:18:25
лл£¬ÎÒÒªËãµÄÌåϵÎÄÏ×Éϵķ½·¨¾ÍÊÇDFTºÍ״̬·½³Ì½áºÏ£¬»ò×ÅMonte CarloÄ£Ä⣬»òÕß¼òµ¥µÄÊý¾Ý»Ø¹é£¨Õâ¸öÀÏʦ˵ÀíÂÛÉî¶È²»¹»£©£¬ÎÒµÄʵÑéÊý¾ÝÒѾ­²É¼¯ÍêÁË£¬ÏÖÔÚ¾ÍÊÇÒª¼ÆËãÁË¡£
Äú½²µÄÕâ¸ö¡°Ñ¹Á¦ÕÅÁ¿ÔÚxx,yy,zzÉÏ ...

ÄãÕâÈËÔõôÀÏÊÇ×öÉìÊÖµ³°¡£¿×Ô¼ºËÑÒ»ÏÂmaterial studio surface tension¾Í»áÓж«Î÷³öÀ´¡£±ÈÈçÕâ¸ö

http://accelrys.com/events/webin ... 20(NXPowerLite).pdf

²Î¼ûµÚ29ÕÅ»ÃµÆÆ¬¡£

»òÕ߲ο¼ÕâÆªÎÄÏ×
http://pubs.acs.org/doi/abs/10.1021/la702286h

Method²¿·ÖÖеĹ«Ê½¡£

¼ò¶øÑÔÖ®Èç¹û´¹Ö±ÓÚ½çÃæµÄ·½Ïò¶¨ÎªzÖᣬÐèÒª¼ÆËãµÄÁ¿¾ÍÊÇѹÁ¦ÕÅÁ¿ÔÚxx, yy, zz ·½ÏòÉϵķÖÁ¿£¬È»ºó±íÃæÕÅÁ¦
\gamma = (P_zz - 0.5*(P_xx + P_yy ) )*L_z

L_z is the box length in z direction.

ÖÁÓÚÄãÔõô´ÓMSµÄÊä³öÖÐÌáȡѹÁ¦ÕÅÁ¿ÔÚxx, yy, zz ·½ÏòÉϵķÖÁ¿ÇëÄã×Ô¼ºÑо¿°É£¬ÎÒûÓùýMS£¬Ö»ÄܰïÄãµ½ÕâÀï¡£
17Â¥2015-07-11 11:33:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

qyshang1989

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
17Â¥: Originally posted by lsloneil at 2015-07-11 11:33:47
ÄãÕâÈËÔõôÀÏÊÇ×öÉìÊÖµ³°¡£¿×Ô¼ºËÑÒ»ÏÂmaterial studio surface tension¾Í»áÓж«Î÷³öÀ´¡£±ÈÈçÕâ¸ö

http://accelrys.com/events/webinars/materials-studio-50/Webinar_MS50_Polymers%20(NXPowerLite).pdf

²Î ...

·Ç³£¸ÐлÄúµÄÖ¸µ¼ºÍ°ïÖú£¬ÎÒÔÙ×Ô¼ºÑо¿Ò»Ï£¬ÇëÂ¥ÉÏÌåÁ¡°ÉìÊÖµ³¡±µÄ×·ÎÊ£¬ÓÉÓÚʱ¼ä½ôÆÈ£¨Ö»ÓаëÄêµÄʱ¼ä¼ÆË㣬»¹Ã»Óлù´¡£¬ÎÞÈËÖ¸µ¼£©£¬¸Ð¾õСľ³æÉϸßÊֱȽ϶࣬ËùÒÔÔÚ´Ë·¢Æð´ËÌù£¬¸ÐлËùÓлØÌûµÄ¸ßÊÖ£¡

¸Ðл¥Éϳé³öʱ¼äÄÍÐĻشðÎÒµÄÎÊÌ⣡

×îºó»¹ÊÇлл´ó¼Ò£¡
18Â¥2015-07-11 14:19:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ qyshang1989 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] Èç¹û´Ë¿ÌÄãÕýÔÚΪ¹ú»ù¸Ðµ½½¹ÂÇ£¬²»·ÁÀ´ÌýÌýÕâÊס¶»ù½ðÖ®Íâ¡· +4 scalable 2026-08-24 4/200 2026-08-24 16:22 by truewz
[»ù½ðÉêÇë] ¹À¼ÆÊÇÖÜËÄ +4 archvillain 2026-08-18 4/200 2026-08-24 13:53 by zzuzxg
[»ù½ðÉêÇë] 2026¹ú×ÔÈ»º¯ÆÀ·Ñµ½ÕË +17 ÑòÑü°å 2026-08-21 18/900 2026-08-24 12:03 by iaeyuan
[»ù½ðÉêÇë] ·¶½øÖоÙÒ»ÎĵÄÖÐÐÄ˼Ïë +6 Ñ׻ƹóëÐ 2026-08-22 7/350 2026-08-24 11:58 by 6543yes
[»ù½ðÉêÇë] ÅóÓÑȦ¿´µ½µÄ +7 wangzilk 2026-08-18 9/450 2026-08-24 10:50 by cmrandy
[»ù½ðÉêÇë] ·Å°ñǰµÄ²»µ­¶¨ 20+4 snowwithsea 2026-08-19 17/850 2026-08-24 10:20 by echo8914667
[»ù½ðÉêÇë] ¿ÆÑй¶ùÌ«ÄÑÁË +18 ÎÒ4´ó°×²Ë 2026-08-20 19/950 2026-08-24 09:47 by ¿­¶÷¹ãÊ¢´ß»¯·ÖÎ
[»ù½ðÉêÇë] 2026ÄêµÄ¹ú¼ÒÉç¿Æ»ù½ðÏîĿͨѶÆÀÉóµÄйæÔòÓëж¯Ïò¡¢ÐÂÌôÕ½ +4 process2012 2026-08-23 5/250 2026-08-23 19:58 by jurkat.1640
[½Ìʦ֮¼Ò] Ìø²ÛºóÔÚÑÐÏîÄ¿Ôõô°ì£¿ +5 ¼òµ¥»¯xn 2026-08-22 10/500 2026-08-23 12:38 by ¼òµ¥»¯xn
[»ù½ðÉêÇë] ½ñÌì·Å°ñÂ𣿠+15 ²¼²¼ºÍÒ»¶þ 2026-08-19 16/800 2026-08-23 09:55 by ÕÅ´ºÉú
[»ù½ðÉêÇë] Ö»ÓÐÿÄêÕâÖÖʱºòÀ´¹ä¹äСľ³æ +24 yaoyewhu2008 2026-08-20 26/1300 2026-08-22 17:43 by kammury
[»ù½ðÉêÇë] ÈËÆø²»ÐÐÁË +8 fansofjerry 2026-08-21 8/400 2026-08-22 16:30 by zyqchem
[»ù½ðÉêÇë] ½ñÌì»ù½ð»á³ö½á¹ûÂð£¿20260819 +16 kkkl_v 2026-08-19 17/850 2026-08-22 16:12 by °¢²¼Abu
[»ù½ðÉêÇë] ʱ¼ä´Á½ñÌ죬20ºÅ±äÁË +5 archvillain 2026-08-20 5/250 2026-08-22 06:12 by hui_daxiao
[»ù½ðÉêÇë] ʱ¼ä´ÁÓÖ±äÁË +13 wuchongjun 2026-08-20 19/950 2026-08-21 17:21 by ×Ïɼ´¼
[»ù½ðÉêÇë] Ó¦¸ÃÊÇÏÂÖÜÈý26ÈÕ¹«²¼Á˰ɣ¿ +4 ¹þ¹þ¸ò£¿ 2026-08-21 4/200 2026-08-21 10:58 by Vivilian
[ÂÛÎÄͶ¸å] Ͷ¸å×Éѯ +5 wwm09 2026-08-17 7/350 2026-08-21 10:11 by ÆÚ¿¯ÂÛÎİïÊÖ
[»ù½ðÉêÇë] »ù½ð°¡»ù½ð +4 longfie172 2026-08-20 4/200 2026-08-21 08:58 by mark mao
[»ù½ðÉêÇë] ÖØÒªÏûÏ¢£¬ÖÐÎçϵͳÔÚά»¤ +11 yuleib84 2026-08-18 12/600 2026-08-20 11:09 by xskun
[»ù½ðÉêÇë] ½ñÌìά»¤ÏµÍ³Î¬»¤ ×£ËùÓÐÈË ¸ßÖÐ +8 gjjjzhong 2026-08-18 9/450 2026-08-18 13:01 by ¼ÒÓëÔ¶·½
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û