±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1521  |  »Ø¸´: 8
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

beefly

ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)

µØ¹µÓÍÒ±Á¶×¨¼Ò

[½»Á÷] ErgoSCF£¬Ò»¸ö¸Õ¸Õ·¢²¼µÄÏßÐÔ±ê¶ÈÔ­×Ó¹ìµÀDFT³ÌÐò ÒÑÓÐ5È˲ÎÓë

¶þ¹·SCF£¬¾Í³åÕâÃû×Ö£¬Ò»¶¨½áʵ£¬ºÃÑø»î¡£

Ö÷Ò³£º http://www.ergoscf.org/

²Î¿¼ÎÄÏ×£ºJ. Chem. Theory Comput. 2011, 7, 340¨C350
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

beefly¡¶Î÷̫ƽÑó´óѧÏÖ´úÓ¢ºº´Êµä¡·[bi:fli]Å£ÈâÒ»°ãµØ
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

coolrainbow

ľ³æ (ÖøÃûдÊÖ)

δÀ´¹ú¼Ò¶³Á¹

ÒýÓûØÌû:
Originally posted by chrinide at 2011-04-21 20:41:55:
LONDON£¬MMQC?ÉñÂíÈí¼þ£¬Ã²ËÆÌý¶¼Ã»Ìý¹ý°¡

СÖÚÈí¼þ£¬ºÇºÇ
¼¼Êõ²©¿Í£ºhttp://hi.baidu.com/coolrainbow/blog
8Â¥2011-04-22 08:06:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 9 ¸ö»Ø´ð

coolrainbow

ľ³æ (ÖøÃûдÊÖ)

δÀ´¹ú¼Ò¶³Á¹

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÏÖÔÚ£¬Ð·¢²¼µÄ³ÌÐò£¬Ïñ·Ö×Ó¶¯Á¦Ñ§NAMD£¬Á¿»¯Èí¼þLONDON£¬MMQC£¬ÒÔ¼°Õâ¸ö¶þ¹·SCF¶¼¿ªÊ¼ÓÃC++дÁË£¬¶øFortranÖ»ÓÃÀ´À©Õ¹¹ýÈ¥¿ª·¢µÄÈí¼þ°üÁË¡£¿´À´¿ÆÑ§¼ÆËãÁìÓòµÄFortraná§á§¿ÉΣÁË~~
¼¼Êõ²©¿Í£ºhttp://hi.baidu.com/coolrainbow/blog
4Â¥2011-04-21 08:00:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhangguangping

ľ³æ (ÖøÃûдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
Originally posted by coolrainbow at 2011-04-21 01:00:45:
ÏÖÔÚ£¬Ð·¢²¼µÄ³ÌÐò£¬Ïñ·Ö×Ó¶¯Á¦Ñ§NAMD£¬Á¿»¯Èí¼þLONDON£¬MMQC£¬ÒÔ¼°Õâ¸ö¶þ¹·SCF¶¼¿ªÊ¼ÓÃC++дÁË£¬¶øFortranÖ»ÓÃÀ´À©Õ¹¹ýÈ¥¿ª·¢µÄÈí¼þ°üÁË¡£¿´À´¿ÆÑ§¼ÆËãÁìÓòµÄFortraná§á§¿ÉΣÁË~~

C++ÓÐʲôÓÅÊÆÂ𣿺ÃÏñÏÖÔÚpythonÒ²ºÜÁ÷ÐС£µ«ÊÇËûÃÇ×îºóÉú³ÉµÄ´úÂëµÄÖ´ÐÐЧÂÊÔõôÑù£¬ÊÇÒ»¸öÎÊÌâ°¡¡£
ºëµÂÃ÷Ö¾²©Ñ§óÆÐÐ
5Â¥2011-04-21 13:04:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chrinide

ľ³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
Originally posted by coolrainbow at 2011-04-21 08:00:45:
ÏÖÔÚ£¬Ð·¢²¼µÄ³ÌÐò£¬Ïñ·Ö×Ó¶¯Á¦Ñ§NAMD£¬Á¿»¯Èí¼þLONDON£¬MMQC£¬ÒÔ¼°Õâ¸ö¶þ¹·SCF¶¼¿ªÊ¼ÓÃC++дÁË£¬¶øFortranÖ»ÓÃÀ´À©Õ¹¹ýÈ¥¿ª·¢µÄÈí¼þ°üÁË¡£¿´À´¿ÆÑ§¼ÆËãÁìÓòµÄFortraná§á§¿ÉΣÁË~~

LONDON£¬MMQC?ÉñÂíÈí¼þ£¬Ã²ËÆÌý¶¼Ã»Ìý¹ý°¡
δ֪±ØÐë½èÓɸüÉîµÄδ֪ȥ»ñϤ£¬Òþ»Þ±ØÐë½èÓɸüÉîµÄÒþ»ÞÀ´Ã÷ÁË
6Â¥2011-04-21 20:41:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼Á +3 ÕÅzz111 2026-03-27 4/200 2026-03-27 11:07 by ÅÁ¶ûÂíÀ­ÌØ
[¿¼ÑÐ] 275Çóµ÷¼Á +10 Micky11223 2026-03-25 12/600 2026-03-27 09:41 by caszguilin
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +3 ´Þwj 2026-03-26 3/150 2026-03-27 07:58 by chemisry
[¿¼ÑÐ] ʳƷ¹¤³Ìר˶Çóµ÷¼Á +3 СÕÅzxyÕÅ 2026-03-26 3/150 2026-03-27 01:14 by dgnhs
[¿¼ÑÐ] 343Çóµ÷¼Á +4 ÔùÎÒÒ»±¾Êé 2026-03-23 4/200 2026-03-27 00:40 by wxiongid
[¿¼ÑÐ] 333Çóµ÷¼Á +6 wfh030413@ 2026-03-23 6/300 2026-03-26 22:45 by ѧԱ8dgXkO
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÀí£¬ÊýÒ»Ó¢Ò»285ÇóAÇøµ÷¼Á +8 AZMK 2026-03-25 10/500 2026-03-26 22:37 by ѧԱ8dgXkO
[¿¼ÑÐ] 321Çóµ÷¼Á +6 wasdssaa 2026-03-26 6/300 2026-03-26 20:57 by sanrepian
[¿¼ÑÐ] 321Çóµ÷¼Á +6 Ymlll 2026-03-24 6/300 2026-03-26 20:50 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 321Çóµ÷¼Á +5 ²ÄÁÏcailiao 2026-03-21 5/250 2026-03-26 20:41 by fmesaito
[¿¼ÑÐ] ÉúÎïѧ 296 Çóµ÷¼Á +4 ¶ä¶ä- 2026-03-26 6/300 2026-03-26 19:01 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] ѧ˶274Çóµ÷¼Á +3 LiÀîÓã 2026-03-26 3/150 2026-03-26 18:32 by Ìá³ö·½·¨µÄÌá³öº
[¿¼ÑÐ] 274Çóµ÷¼Á +14 ¹Ë¾ÅóÏҪǫÐé 2026-03-24 20/1000 2026-03-26 18:15 by ÀֺǺǵÄ×·ÃÎÈË
[¿¼ÑÐ] Ò»Ö¾Ô¸ ÄϾ©Óʵç´óѧ 288·Ö ²ÄÁÏ¿¼ÑÐ Çóµ÷¼Á +3 jl0720 2026-03-26 3/150 2026-03-26 13:39 by zzll406
[¿¼ÑÐ] Ò»Ö¾Ô¸Ìì½ò´óѧ339²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +3 ½­ÍùÂôÓã 2026-03-26 3/150 2026-03-26 09:42 by ÍõСǷi
[¿¼ÑÐ] ²ÄÁÏ¿¼Ñе÷¼ÁÉú +3 »ÆÁ»Ò»ÃÎǧÄê 2026-03-24 3/150 2026-03-24 17:00 by barlinike
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖØÇì´óѧ085700×ÊÔ´Óë»·¾³£¬×Ü·Ö308Çóµ÷¼Á +7 īīĮ 2026-03-23 8/400 2026-03-23 20:36 by Creta
[¿¼ÑÐ] ÉúÎïѧһ־Ը985£¬·ÖÊý349Çóµ÷¼Á +6 zxts12 2026-03-21 9/450 2026-03-23 18:37 by macy2011
[¿¼ÑÐ] 306Çóµ÷¼Á +5 À´ºÃÔËÀ´À´À´ 2026-03-22 5/250 2026-03-22 16:17 by BruceLiu320
[¿¼ÑÐ] 311Çóµ÷¼Á +3 26ÑÐ0 2026-03-20 3/150 2026-03-22 14:46 by ColorlessPI
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û