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¼±Çó°ïæ![]() ÎÊÌâÒ»£º ÎÒÓÃtleap½¨Á¢prmtopÎļþʱ£¬¼ì²éµçºÉÈçÏ£º ligand£º Total unperturbed charge: 0.002000 Total perturbed charge: 0.002000 protein£º Total unperturbed charge: -20.000000 Total perturbed charge: -20.000000 Òò´Ë£¬½«ligandºÍprotein combineÖ®ºóµÄcomplexµçºÉΪ£º Total unperturbed charge: -19.998000 Total perturbed charge: -19.998000 ÕâÑù£¬ÎÒÓÃaddions¸øcomplex¼ÓNa+Öкͣ¬tleapÖ»¼Ó19¸öNa+£¬ÎªÊ²Ã´£¿ ÎÊÌâ¶þ£º ÆäËûÌåϵ¾õµÃprmtopÎļþ½¨Á¢Ã»ÓÐÎÊÌ⣬µ«ÊÇMMPBSA¼ÆË㻹Êdzö´í£¬¹ý³ÌÈçÏ£º Reading command-line arguments and input files... Loading and checking parameter files for compatibility... mmpbsa_py_energy found! Using /home/user/amber12/bin/mmpbsa_py_energy cpptraj found! Using /home/user/amber12/bin/cpptraj Preparing trajectories for simulation... 51 frames were processed by cpptraj for use in calculation. Beginning PB calculations with /home/user/amber12/bin/mmpbsa_py_energy calculating complex contribution... CalcError: /home/user/amber12/bin/mmpbsa_py_energy failed with prmtop complex.prmtop! Exiting. All files have been retained. ÕâÊÇʲôÔÒòÄØ£¿»¹ÊÇprmtopÎļþ½¨Á¢µÄ²»¶Ô£¿ |
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lujunyan1118
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jiaoyixiong: ½ð±Ò+3, ¹ÄÀø½»Á÷ 2012-09-23 22:28:34
jiaoyixiong: ½ð±Ò+3, ¹ÄÀø½»Á÷ 2012-09-23 22:28:34
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4Â¥2012-09-23 22:15:42
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2Â¥2012-09-05 10:13:10
bluewhale
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3Â¥2012-09-23 10:01:16
zhaochuanfan
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