OPLS-2024 Files - FieldOplsRulePreferences Error

EMC
1

Dear Pieter,

Thank you for sharing the OPLS-2024 files that you have been working on in this post back in December! I attempted to install them by downloading them and putting them in $EMC_ROOT/field/opls/2024, as you suggested. When I attempt to run an example using the field, I get this error:

Info: importing ‘~/emc/v9.4.4/field/opls/2024/opls-aa.prm’
Error: core/field/opls/…/rule.hh:60 FieldOplsRulePrecedences:
Illegal item in line 109 of “~/emc/v9.4.4/field/opls/2024/opls-aa.top”.
Program aborted.

Do you know what could be causing this? I have not encountered this error before.

Best,

Sam

2

Dear Sam,

I haven’t gotten to recompile all codes etc. I am currently fighting with a new machine :wink: I will let you know, when I have uploaded the new EMC executables.

Best,
Pieter

3

Hi Pieter,

Thanks for getting back to me! Hopefully the new machine isn’t too much trouble.

Sam

4

Hi Sam, All,

I got everything set up for all cross-compilations. I updated the executables for all EMC v9.4.4 20240801 targets provided on http://sourceforge.net/projects/montecarlo/files. The MacOS universal executable supports both Intel and ARM architectures. OPLS-2024 files will need to be moved to ${EMC_ROOT}/field/opls/2024/ as described in https://matsci.org/t/missing-rules-error-for-simple-polymer-with-opls-aa/59154/3. Let me know, how things pan out.

Pieter

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