Swarm-CG

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"CG ITP file constraints have been grouped, but constraints group 1 holds lines that have different parameters"

1

Hi, When 'constraints' are present in the topology, the programme gives an error. I think there is a line of code missing in the 'read.py' file, after line 281. I...

StefanoMuscat

when running the optimization cycle 3， each step print an error info like: ```bash Starting iteration 267 at 15:56:08 on 20-10-2023 MD run failed (unstable simulation was killed, with unstable...

zdworld

_Starting iteration 4 at 14:14:40 on 12-10-2022 MD run failed (simulation process terminated with error) Iteration time: 0.5 min_ Even the distribution plots are not appropriate. Kindly tell me how...

summer-noon

[TypeError: center() got an unexpected keyword argument 'pbc']

7

Hi, When I tried to run the program with my polymers, the program gives out the error "TypeError: center() got an unexpected keyword argument 'pbc'". How can I solve the...

kurokawaikki

Hi, I'd like to use your model to optimize bonded parameters for a drug molecule. Just wanted to check if your tool is compatible with the latest version of gromacs...

Maryam-Sadeghi

Extended Usage Request: Adding GROMACS angle function 10 - Restriced Bending Angle Potential

1

Hello again, I'm using your program and it is awesome! I do have one suggestion, that I think may help many CG users. That is adding the restricted bending angle...

mikeboyle321

scg_optimize fails on WSL due to permission denied

1

Dear Swarm-CG creators, Running the `scg_optimize` executable on WSL crashes with the following error: ``` shutil.Error: [('.internal/input_CG_simulation_files', 'CG_sim_files_eval_step_1', "[Errno 13] Permission denied: 'CG_sim_files_eval_step_1'")] ``` We traced the error to line...

maurobedoya

VirtualSites are silently dropped from itp

4

Hi, First of all I want to say that this is a very interesting project. I'm very much looking forward to using the program in some high throughout parametrization of...

fgrunewald