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标题: 关于MMPBSA计算结果EEL这一项的值是0的疑问 [打印本页]

作者
Author: jiacc199909 时间: 2023-7-30 14:04
标题: 关于MMPBSA计算结果EEL这一项的值是0的疑问
本帖最后由 jiacc199909 于 2023-7-30 14:12 编辑

问题如下：
我的一些小分子经过高斯计算resp电荷后在amber跑了10ns的MD，在计算mmpbsa的时候我发现EEL这一项的值是0，并且所有的小分子都是这种情况，想请教各位老师这是正常的吗？可能的问题出在哪里呢。

计算参数和输出如下
|Input file for running PB and GB in serial
|&general
| startframe=9001, endframe=10000, interval=100, keep_files=0,
|/
|&pb
|radiopt=1
|/--------------------------------------------------------------
|MMPBSA.py Version=14.0
|Calculations performed using 10.99 complex frames.
|Poisson Boltzmann calculations performed using internal PBSA solver in mmpbsa_py_energy
|
|All units are reported in kcal/mole.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------

POISSON BOLTZMANN:

Complex:
Energy Component          Average             Std. Dev. Std. Err. of Mean
-------------------------------------------------------------------------------
VDWAALS                -1629.4755             11.1453             3.5245
EEL                   -13593.9232             59.1095          18.6921
EPB                   -2435.9486             39.2512          12.4123
ENPOLAR                1686.9622             5.3680             1.6975
EDISPER                -1002.5720             7.4134             2.3443

G gas                -15223.3988             58.5102          18.5026
G solv                -1751.5584             40.5636          12.8273

TOTAL                -16974.9572             37.3289          11.8044

Receptor:
Energy Component          Average             Std. Dev. Std. Err. of Mean
-------------------------------------------------------------------------------
VDWAALS                -1570.6047             10.9692             3.4688
EEL                   -13593.9232             59.1095          18.6921
EPB                   -2450.0201             38.8534          12.2865
ENPOLAR                1680.3122             4.6436             1.4684
EDISPER                -1012.4349             6.0459             1.9119

G gas                -15164.5279             57.1406          18.0694
G solv                -1782.1427             39.6629          12.5425

TOTAL                -16946.6706             37.6362          11.9016

Ligand:
Energy Component          Average             Std. Dev. Std. Err. of Mean
-------------------------------------------------------------------------------
VDWAALS                   -4.1831             0.4487             0.1419
ENPOLAR                   33.6705             0.1500             0.0474
EDISPER                   -40.8582             0.1179             0.0373

G gas                      -4.1831             0.4487             0.1419
G solv                   -7.1877             0.1771             0.0560

TOTAL                   -11.3708             0.3981             0.1259

Differences (Complex - Receptor - Ligand):
Energy Component          Average             Std. Dev. Std. Err. of Mean
-------------------------------------------------------------------------------
VDWAALS                   -54.6878             3.5270             1.1153
EEL                         0.0000             0.0000             0.0000
EPB                      14.0715             2.3421             0.7406
ENPOLAR                   -27.0205             1.0975             0.3471
EDISPER                   50.7210             1.9605             0.6200

DELTA G gas             -54.6878             3.5270             1.1153
DELTA G solv             37.7720             3.2352             1.0231

DELTA TOTAL             -16.9158             1.9834             0.6272

-------------------------------------------------------------------------------
-------------------------------------------------------------------------------

作者
Author: AndersonChiang 时间: 2025-3-10 22:19
你好，我遇到了和你一样的问题，请问解决了吗？

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