²é¿´: 884  |  »Ø¸´: 8
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
¡¾Óн±½»Á÷¡¿»ý¼«»Ø¸´±¾Ìû×Ó£¬²ÎÓë½»Á÷£¬¾ÍÓлú»á·ÖµÃ×÷Õß coolrainbow µÄ 9 ¸ö½ð±Ò
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

coolrainbow

ľ³æ (ÖøÃûдÊÖ)

δÀ´¹ú¼Ò¶³Á¹

[½»Á÷] ¡¾ÇóÖú¡¿ÇëÎÊNAMDËã×ÔÓÉÄÜ ÒÑÓÐ2È˲ÎÓë

ÎÒÕÕ׎̳ÌÀïÃæÄǸöBornÄ£Ð͵ÄÀý×Ó×öÁËһϣ¬½á¹û×ÜÊdzöÏÖ£º

ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG

ENERGY:       0         0.0000         0.0000         0.0000         0.0000         -50748.4978 9999999999.9999         0.0000         0.0000 9999999999.9999      9999999999.9999 9999999999.9999 9999999999.9999 9999999999.9999 9999999999.9999      9999999999.9999 9999999999.9999     27000.0000 9999999999.9999 9999999999.9999

ÎÒ»³ÒÉÊÇÁ½¸öNaÔ­×ÓÖØµþµ¼ÖµÄÄÜÁ¿ÎÞÇî´óÔì³ÉµÄ£¬µ«ÊÇÎÒÊǰ´Õս̳ÌÀïÃæ×öµÄ°¡£¬Ôõô»áÕâÑùÁË£¬Çë´ó¼ÒÌáÌáÒâ¼ûºÃÂð£¿
»Ø¸´´ËÂ¥
¼¼Êõ²©¿Í£ºhttp://hi.baidu.com/coolrainbow/blog
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

superdirac

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï
lei0736(½ð±Ò+2):лл 2010-04-20 20:29
ÄãµÄÕâ¸öÀý×ÓÊÇ
  FEP½Ì³ÌµÄµÚ¶þ¸öÀý×Ó°É£¡
¡¡¡¡¡¡02.charging-spherical-ion
¡¡¡¡ÌåϵºÜ¼òµ¥£¬Ö»ÓС¡Ò»¸öNaÀë×ÓºÍÒ»¸öClÀë×Ó¡£
         ÊDz»ÊÇÄãµÄ²ÎÊýÓÐʲôÎÊÌâ°¡£¡
ÎÒÈÏΪ£¬¾ÆÒ»¿ÚÒ»¿ÚºÈ£¬Â·Ò»²½Ò»²½×ß~²½×ÓÂõ´óÁË£¬¿¦~ÈÝÒ׳¶×ŵ°
9Â¥2010-04-20 17:02:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 9 ¸ö»Ø´ð

superdirac

ľ³æ (ÕýʽдÊÖ)

¡ï
coolrainbow(½ð±Ò+1):лл»Ø¸´ 2010-04-18 18:40
lei0736(½ð±Ò+1):лл 2010-04-18 22:23
ÄãÄÃʲôËãµÄ×ÔÓÉÄÜ  ABF£¬FEP, or MCTI??
ÎÒÈÏΪ£¬¾ÆÒ»¿ÚÒ»¿ÚºÈ£¬Â·Ò»²½Ò»²½×ß~²½×ÓÂõ´óÁË£¬¿¦~ÈÝÒ׳¶×ŵ°
2Â¥2010-04-18 17:40:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

coolrainbow

ľ³æ (ÖøÃûдÊÖ)

δÀ´¹ú¼Ò¶³Á¹

ÒýÓûØÌû:
Originally posted by superdirac at 2010-04-18 17:40:13:
ÄãÄÃʲôËãµÄ×ÔÓÉÄÜ  ABF£¬FEP, or MCTI??

ÎÒÓõÄÊÇfep£¬°´ÕÕA Tutorial on Alchemical Free Energy Perturbation Calculations in NAMDµÄµÚ¶þ¸öÀý×Ó×öµÄ£¬¿ÉÊÇÔõôҲ×ö²»ºÃ£¬×ÜÊÇÄÜÁ¿ÎÞÇî´ó£¬¿ÉÊǰ´ÕÕËûµÄÀý×Ó×öµÄ°¡£¬¹îÒì~~
¼¼Êõ²©¿Í£ºhttp://hi.baidu.com/coolrainbow/blog
3Â¥2010-04-18 18:42:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

superdirac

ľ³æ (ÕýʽдÊÖ)

¡ï
lei0736(½ð±Ò+1):лл 2010-04-18 22:23
namd 2.6 ºÍ namd 2.£·b2.¶Ô´ý FEPµÄʱºò²î±ðºÜ´óµÄ£¡
¡¡ÄÇÄãÊÇÓõÄÄǸö£¿£¿
ÎÒÈÏΪ£¬¾ÆÒ»¿ÚÒ»¿ÚºÈ£¬Â·Ò»²½Ò»²½×ß~²½×ÓÂõ´óÁË£¬¿¦~ÈÝÒ׳¶×ŵ°
4Â¥2010-04-18 20:57:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼Á£¬×Ü·Ö315£¬¿¼µÄÉúÎïÒ½Ò©£¬Ò»Ö¾Ô¸ºþÄÏʦ·¶´óѧ¡£µ÷¼Áµ½ÈκÎרҵ¶¼¿ÉÒÔ +3 С¶¡Ïë½ø²½ 2026-03-11 3/150 2026-03-17 11:13 by ³öÃÅ´ò½´ÓÍÊÇÃÛÖ
[¿¼ÑÐ] 271Çóµ÷¼Á +12 ÉúÈçÏÄ»¨¡­ 2026-03-11 14/700 2026-03-17 10:56 by lovewei0727
[¿¼ÑÐ] 341Çóµ÷¼Á +5 µ·µ°ÖíÖí 2026-03-11 5/250 2026-03-17 06:56 by Muziwl
[¿¼ÑÐ] 0703»¯Ñ§336·ÖÇóµ÷¼Á +3 zbzihdhd 2026-03-15 4/200 2026-03-16 23:52 by zbzihdhd
[¿¼ÑÐ] 286Çóµ÷¼Á +3 lemonzzn 2026-03-16 5/250 2026-03-16 20:43 by lemonzzn
[¿¼ÑÐ] 085601Çóµ÷¼Á +3 Du.11 2026-03-16 3/150 2026-03-16 20:42 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] Ò»Ö¾Ô¸985£¬±¾¿Æ211£¬0817»¯Ñ§¹¤³ÌÓë¼¼Êõ319Çóµ÷¼Á +5 Liwangman 2026-03-15 5/250 2026-03-16 17:10 by ÎҵĴ¬Îҵĺ£
[¿¼ÑÐ] 0703Ò»Ö¾Ô¸211 285·ÖÇóµ÷¼Á +5 ly3471z 2026-03-13 5/250 2026-03-16 16:16 by ŶŶ123
[¿¼ÑÐ] 070300»¯Ñ§Ñ§Ë¶Çóµ÷¼Á +6 Ì«Ïë½ø²½ÁË0608 2026-03-16 6/300 2026-03-16 16:13 by kykm678
[¿¼ÑÐ] 308Çóµ÷¼Á +3 ÊÇLupa°¡ 2026-03-16 3/150 2026-03-16 10:07 by Çóµ÷¼Ázz
[½Ìʦ֮¼Ò] ½¹ÂÇ +7 Ë®±ùÔÂÔÂÒ°Íà 2026-03-13 9/450 2026-03-16 10:00 by Quakerbird
[¿¼ÑÐ] 0805£¬333Çóµ÷¼Á +3 112253525 2026-03-10 3/150 2026-03-13 23:42 by JourneyLucky
[¿¼ÑÐ] 341Çóµ÷¼Á +3 ·¬ÇÑÍ·--- 2026-03-10 3/150 2026-03-13 23:07 by JourneyLucky
[¿¼ÑÐ] 332Çóµ÷¼Á +3 zjy101327 2026-03-11 6/300 2026-03-13 22:48 by JourneyLucky
[¿¼ÑÐ] 337Ò»Ö¾Ô¸»ªÄÏÀí¹¤0805²ÄÁÏÇóµ÷¼Á +7 mysdl 2026-03-11 9/450 2026-03-13 22:43 by JourneyLucky
[¿¼ÑÐ] ÇóbÇøÑ§Ð£µ÷¼Á +3 ÖÜ56 2026-03-11 3/150 2026-03-13 16:20 by JourneyLucky
[¿¼ÑÐ] ¹¤¿Æ²ÄÁÏ085601 279Çóµ÷¼Á +8 À§ÓÚÐdz¿ 2026-03-12 10/500 2026-03-13 15:42 by ms629
[¿¼ÑÐ] 295Çóµ÷¼Á +3 Сذ×ÐÖ­ 2026-03-12 3/150 2026-03-13 15:17 by vgtyfty
[¿¼ÑÐ] 289Çóµ÷¼Á +3 ÀîÕþÓ¨ 2026-03-12 3/150 2026-03-13 11:02 by Çóµ÷¼Ázz
[¿¼ÑÐ] 274Çóµ÷¼Á0856²ÄÁÏ»¯¹¤ +12 z2839474511 2026-03-11 13/650 2026-03-13 10:39 by peike
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û