Cynthia-0807

[BUG]the temperature is out of control and the configure become unphysical when running DP/MM in Gromacs

1

### Bug summary When I run DP/MM in Gromacs, the temperature of the system is out of control,and the configurations become strange and unphycial.Maybe something wrong with my topology file...

[BUG] An error occured when running gmx-dp:*** Error in `gmx': free(): invalid next size (fast): 0x000055b6648a0130 ***

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### Bug summary I have been using offline Installation package of gromacs-dp.Howerver,when I run the gmx with dp force field,an error occured: *** Error in `gmx': free(): invalid next size...

[BUG] some problems about dpgen

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**Summary** 1. When I use dpgen to dispatch tasks, tasks in each iteration must be killed manually,then I found that the problem is the result of `#!/bin/bash -l` in the...

don't print out temperature during nvt ensemble simulation

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this is what my log file print out during nvt ensemble simulation: ``` Instantaneous Values for Frame Saved at 50000 Dynamics Steps Current Time 100.00000000 Picosecond Current Potential -173120.84820761 Kcal/mole...

the parameter of the heme cofactor in Its ferrous and ferric Forms

2

Can poltype2 generate the parameter of the heme cofactor in Its ferrous and ferric Forms? As shown below(Fe3+ is six-coordinated, and binds to residue CYS）: 

I read the example that can deal with this situation from the tinker issue:https://github.com/TinkerTools/tinker/issues/68, but I can't find it.

--- Tinker-HP : detected abnormal fluctuation on energy

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When I run NPT ensemble in tinker-hp, it reported this error: ``` 54420 -227953.3527 -336988.1341 109034.7814 300.16 54430 -228057.0155 -336766.7087 108709.6931 299.26 54440 -228061.4643 -336653.3258 108591.8615 298.94 54450 -227890.9089 -337053.8231...