small fixes - modifications - Githubissues

rinikerlab / reeds

This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.

https://rinikerlab.github.io/reeds/

MIT License

30 stars 8 forks source link

small fixes - modifications #50

Closed RiesBen closed 3 years ago

RiesBen commented 3 years ago

I found some minor things, which I collected here:

lower boundfix
- adapt imd template adapted to new scheme
bring back NGRTO
energy offset fraction accuracy (0 (=> 0)-> 2 (=> 0.43))
nasty CNF-"nan" bug fix on worker level
correction in fe-convergence (depending on last value)
run randomization by randomize flag (relates to initial random seed - optional/ current default turned off)

lgtm-com[bot] commented 3 years ago

This pull request introduces 1 alert and fixes 1 when merging ce7c0cbbdc767d0c91b645e8acb777c02e15cc35 into d3ba5575c5523b37f61c86cc3907cadce45271b1 - view on LGTM.com

new alerts:

1 for Unreachable code

fixed alerts:

1 for Unused local variable

lgtm-com[bot] commented 3 years ago

This pull request introduces 1 alert and fixes 1 when merging 97fc81d7f702e27248d75c4ee917fc2ae19aea15 into 29019ed5efa901029372772f78bbe6c533a554d9 - view on LGTM.com

new alerts:

1 for Unreachable code

fixed alerts:

1 for Unused local variable

lgtm-com[bot] commented 3 years ago

This pull request introduces 1 alert and fixes 1 when merging 0809d8e77c591b58dadaf36db1f9ebdcf8ffa245 into 29019ed5efa901029372772f78bbe6c533a554d9 - view on LGTM.com

new alerts:

1 for Unreachable code

fixed alerts:

1 for Unused local variable

lgtm-com[bot] commented 3 years ago

This pull request introduces 1 alert and fixes 1 when merging 285d2890f807690c06aad0d13ad3f9c4ab9a4acc into 29019ed5efa901029372772f78bbe6c533a554d9 - view on LGTM.com

new alerts:

1 for Unreachable code

fixed alerts:

1 for Unused local variable

lgtm-com[bot] commented 3 years ago

This pull request introduces 1 alert and fixes 1 when merging acdb57074e2d8738603b2ca65d596dc8473e8937 into 29019ed5efa901029372772f78bbe6c533a554d9 - view on LGTM.com

new alerts:

1 for Unreachable code

fixed alerts:

1 for Unused local variable

lgtm-com[bot] commented 3 years ago

This pull request introduces 1 alert and fixes 1 when merging f257536cc08e993ade3ca81864f5d566a0b31bd1 into 29019ed5efa901029372772f78bbe6c533a554d9 - view on LGTM.com

new alerts:

1 for Unreachable code

fixed alerts:

1 for Unused local variable