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skkuwei

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2 thermostat, Nose Q ratio, Nose chain length, Yoshida parameterÕâЩѡÏîºÍ²ÎÊýÉèÖõŦÄܺÍÒÀ¾ÝÊÇʲô£¿
3 Dmol MD¼ÆËãÒªÊDz»ÊÕÁ² ¸Ãµ÷½âʲô²ÎÊýΪºÃ£¿

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[ Last edited by skkuwei on 2013-6-11 at 14:56 ]
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huangll99

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skkuwei(½ð±Ò+1): лл²ÎÓë
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3Â¥2012-03-30 21:48:48
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houfeifan

½ð³æ (СÓÐÃûÆø)


¡ï ¡ï
skkuwei(½ð±Ò+1): лл²ÎÓë
zzy870720z: ½ð±Ò+1, ¹ÄÀø½»Á÷ 2012-03-31 15:26:08
¿´¿´dmolµÄhelpÎļþ°É£¬Ò»ÑÛÄѾ¡°¡£¬ÓÐЩ¶«Î÷»¹ÊÇÐèÒªÁ˽âһϵÄ
4Â¥2012-03-30 22:04:44
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skkuwei

½ð³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
5Â¥: Originally posted by 409702500 at 2012-03-31 21:33:31:

ÒªÊÇÄܽâ´ðһϠ¾Í¸üºÃÁË
6Â¥2012-04-01 21:14:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

skkuwei

½ð³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
4Â¥: Originally posted by houfeifan at 2012-03-30 22:04:44:
¿´¿´dmolµÄhelpÎļþ°É£¬Ò»ÑÛÄѾ¡°¡£¬ÓÐЩ¶«Î÷»¹ÊÇÐèÒªÁ˽âһϵÄ

лл ÎһῴµÄ ÒªÊÇÄܽâ´ðһϾ͸üºÃÁË
7Â¥2012-04-01 21:15:34
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lq6865387

ľ³æ (ÖøÃûдÊÖ)


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skkuwei(½ð±Ò+1): лл²ÎÓë
ÎÒÒ²ÏëÎÊÎÊ   ÎÒ¼ÆËãÖ®ºó ³öÏÖµÄÎÊÌâÊÇ£º
Message: DMol3 job failed
Error: DMol3 exiting

Error: Instability in the thermostat.
Please restart the simulation with current geometry.
This will reset the thermostat.

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9Â¥2012-04-29 09:59:13
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skkuwei

½ð³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
9Â¥: Originally posted by lq6865387 at 2012-04-29 09:59:13:
ÎÒÒ²ÏëÎÊÎÊ   ÎÒ¼ÆËãÖ®ºó ³öÏÖµÄÎÊÌâÊÇ£º
Message: DMol3 job failed
Error: DMol3 exiting

Error: Instability in the thermostat.
Please restart the simulation with current geometry.
This will res ...

»»Ò»¸öºãÎÂÆ÷ÊÔÊÔ ²»ÒªÑ¡Ä¬ÈÏÄǸö ĬÈÏÄǸö×ÜÌáʾ²»Îȶ¨
10Â¥2012-04-30 18:20:02
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skkuwei(½ð±Ò+1): лл²ÎÓë
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Noose-Hoover (N-P)ÊÇĿǰÏà¶ÔÀ´Ëµ²ÉÑùºÍ¿ØÎ¶¼½ÏºÃµÄÊֶΣ¬ËùÒÔ¹Ù·½²ÉÓã¬ÆäζÈÐÔÒ²²»´í¡£´ËÍ⣬»¹ÓÐLangevinÕâÀàËæ»ú²ÉÑùµÄ·½·¨¡£Ïà¶ÔÀ´Ëµ£¬Ëæ»ú·½·¨¸ü·ûºÏÎïÀíʵÖÊ£¬µ«ÊÇÄ£Äâʱ¼äÏà¶ÔÒªÇó½Ï³¤¡£Òò´Ë£¬²»Îȶ¨ºÜ¶àÊÇÓÉÓÚÈÈÔ¡²»ÕýÈ·£¬Ò²¾ÍÊÇ˵ζȿØÖƲ»ºÃµ¼Öµġ£Ñ¡ÔñÕýÈ·µÄ²ÎÊý£¬²ÉÑùNP»òÕßLangevin£¬ÊDZȽÏÀíÏëµÄÊֶΡ£
11Â¥2012-05-01 11:39:47
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lq6865387

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
10Â¥: Originally posted by skkuwei at 2012-04-30 18:20:02:
»»Ò»¸öºãÎÂÆ÷ÊÔÊÔ ²»ÒªÑ¡Ä¬ÈÏÄǸö ĬÈÏÄǸö×ÜÌáʾ²»Îȶ¨

¸øÎÒÍÆ¼ö¸ö °É  ÓÃʲôµÄ  ¡£¡£¡£¡£
    ÎÒ×öµÄ Mg2Ca
12Â¥2012-05-01 15:19:52
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huangll99

ľ³æ (Ö°Òµ×÷¼Ò)


ÒýÓûØÌû:
11Â¥: Originally posted by goldenfisher at 2012-05-01 11:39:47:
ΪʲôÎһشðÔÚÁíÍâÒ»¸öÌû×ÓµÄÁôÑÔûÓз´Ó¦ÄØ£¿ÄѵÀÎÒ˵µÄ²»¶Ô£¿ÎÒÔÙ·¢Ò»±é£º
ÈÈÔ¡µÄÑ¡Ôñ»áµ¼Öºܶ಻ȷ¶¨ÒòËØ¡£ºÜ¶àÈÈÔ¡¶¼ÊÇΪÁË¿ØÖÆÎ¶ȶøÑ¡ÔñµÄ·ÇÎïÀíµÄ·½·¨£¬±ÈÈçËٶȱ궨£¬±ÈÈçBerdsenµÈµÈ¡£ÓÐЩ·½·¨²»ÄÜºÜ ...

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13Â¥2012-05-01 16:00:29
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zhaoweigang

½ð³æ (ÖªÃû×÷¼Ò)


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skkuwei(½ð±Ò+1): лл²ÎÓë
Õâ¸öÎÊÌâÂðÌ«ÄÑ£¬ÎÒ»ðËÙ¸ÏÍùÇó¾Èʦ¸µ¡£
14Â¥2012-05-01 16:25:42
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skkuwei

½ð³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
11Â¥: Originally posted by goldenfisher at 2012-05-01 11:39:47:
ΪʲôÎһشðÔÚÁíÍâÒ»¸öÌû×ÓµÄÁôÑÔûÓз´Ó¦ÄØ£¿ÄѵÀÎÒ˵µÄ²»¶Ô£¿ÎÒÔÙ·¢Ò»±é£º
ÈÈÔ¡µÄÑ¡Ôñ»áµ¼Öºܶ಻ȷ¶¨ÒòËØ¡£ºÜ¶àÈÈÔ¡¶¼ÊÇΪÁË¿ØÖÆÎ¶ȶøÑ¡ÔñµÄ·ÇÎïÀíµÄ·½·¨£¬±ÈÈçËٶȱ궨£¬±ÈÈçBerdsenµÈµÈ¡£ÓÐЩ·½·¨²»ÄÜºÜ ...

Äã˵µÄºÜºÃ Nose-Hoover (NH) ȷʵЧ¹û²»´í »¹ÓÐNH chain ºãÎÂЧ¹ûÒ²¿ÉÒÔ Dmol3ĬÈϵÄMassive GGM ºãÎÂÆ÷Óöµ½µÄ²»Îȶ¨ÎÊÌâ ¿ÉÒÔͨ¹ý¸Ä±äºãη½·¨µÃµ½½â¾ö
15Â¥2012-05-02 09:28:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

skkuwei

½ð³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
12Â¥: Originally posted by lq6865387 at 2012-05-01 15:19:52:
¸øÎÒÍÆ¼ö¸ö °É  ÓÃʲôµÄ  ¡£¡£¡£¡£
    ÎÒ×öµÄ Mg2Ca

ÓÃsimple NH »òÕßNH chain ÊÔÊÔ »¹ÓÐtime stepµÄÑ¡ÔñÒ²ºÜÖØÒª Help ÎļþÀïÃæÓнâÊÍÄã¿ÉÒÔ¿´¿´
16Â¥2012-05-02 09:29:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lq6865387

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
16Â¥: Originally posted by skkuwei at 2012-05-02 09:29:43:
ÓÃsimple NH »òÕßNH chain ÊÔÊÔ »¹ÓÐtime stepµÄÑ¡ÔñÒ²ºÜÖØÒª Help ÎļþÀïÃæÓнâÊÍÄã¿ÉÒÔ¿´¿´

Ŷ Ŷ  ºÃµÄ ÎÒÊÔÊÔ  Ð»À²
17Â¥2012-05-02 13:29:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¼òµ¥»Ø¸´
xmcpp2Â¥
2012-03-30 19:43   »Ø¸´  
skkuwei(½ð±Ò+1): лл²ÎÓë
4097025005Â¥
2012-03-31 21:33   »Ø¸´  
skkuwei(½ð±Ò+1): лл²ÎÓë
skkuwei8Â¥
2012-04-01 21:15   »Ø¸´  
ÒýÓûØÌû:
3Â¥: Originally posted by huangll99 at 2012-03-30 21:48:48: ×î½üºÃ¶àСŮ×Ó°¡

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