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[½»Á÷ÌÖÂÛ]¹ØÓÚĤµ°°×ÄÜÁ¿×îС»¯µÄÎÊÌâ Çë´ó¼Ò°ï棬·Ç³£¸Ðл£¡ ÎÒµÄÌåϵÊÇÓÉËIJ¿·ÖµÄÀë×ÓͨµÀĤµ°°×¼ÓDOPCË«²ãĤ×é³É£¬Ñ¡ÔñgromacsÁ¦³¡£¬½øÐÐÄÜÁ¿×îС»¯£¬Ò²¾ÍÊǵÚÒ»¸ömdrunʱ£¬ÓÐÒÔϳö´íÐÅÏ¢£º Range checking error: Explanation: During neighborsearching, we assign each particle to a grid based on its coordinates. If your system contains collisions or parameter errors that give particles very high velocities you might end up with some coordinates being +-Infinity or NaN (not-a-number). Obviously, we cannot put these on a grid, so this is usually where we detect those errors. Make sure your system is properly energy-minimized and that the potential energy seems reasonable before trying again. Variable ci has value -2147483648. It should have been within [ 0 .. 24389 ] Please report this to the mailing list (gmx-users@gromacs.org) Ôõô»ØÊ°¡£¿ [search]Ĥµ°°× DOPCĤ gromacs[/search] |
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gromacs
Òø³æ (ÕýʽдÊÖ)
- Ó¦Öú: 4 (Ó×¶ùÔ°)
- ¹ó±ö: 0.005
- ½ð±Ò: 640.1
- É¢½ð: 1631
- ºì»¨: 59
- Ìû×Ó: 373
- ÔÚÏß: 144.5Сʱ
- ³æºÅ: 435033
- ×¢²á: 2007-08-19
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
¡ï
lei0736(½ð±Ò+1,VIP+0):лл
lei0736(½ð±Ò+1,VIP+0):лл
| It is obvious that ur system does not well energy-minimized. |

4Â¥2008-09-17 22:02:17
weishenme
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 981.3
- Ìû×Ó: 128
- ÔÚÏß: 52.6Сʱ
- ³æºÅ: 45892
- ×¢²á: 2004-05-15
- ÐÔ±ð: GG
- רҵ: ÉúÎï´ó·Ö×ӽṹÓ빦ÄÜ
2Â¥2008-09-17 21:13:52
sobereva
ÖÁ×ðľ³æ (ÖøÃûдÊÖ)
±¾ÈËÒÑÓÀ¾ÃÀ뿪Сľ³æ
- QCÇ¿Ìû: 17
- Ó¦Öú: 226 (´óѧÉú)
- ¹ó±ö: 5.4
- ½ð±Ò: 2180.5
- ºì»¨: 217
- Ìû×Ó: 1241
- ÔÚÏß: 366.8Сʱ
- ³æºÅ: 281271
- ×¢²á: 2006-09-23
- רҵ: ÓîÖæÑ§
¡ï ¡ï ¡ï
gromacs(½ð±Ò+3,VIP+0):ллsobereva
gromacs(½ð±Ò+3,VIP+0):ллsobereva
| If initial structure have bad contact,it's easy to cause thus problem.U should check your structure carefully. |
3Â¥2008-09-17 21:34:41
wally8962
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 9 (Ó×¶ùÔ°)
- ½ð±Ò: 5366.7
- ºì»¨: 2
- Ìû×Ó: 1062
- ÔÚÏß: 471.1Сʱ
- ³æºÅ: 600024
- ×¢²á: 2008-09-12
- ÐÔ±ð: GG
- רҵ: ÉúÎïÁ¦Ñ§
5Â¥2008-09-17 23:57:53














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