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keisuke-yanagisawa / exprorer_msmd

MSMD (mixed-solvent molecular dynamics) engine and analysis tools
MIT License
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Multimer input #24

Open keisuke-yanagisawa opened 1 year ago

keisuke-yanagisawa commented 1 year ago

The preparation assumes single protein to generate position restraints. This modification is done usually, and I believe any preparation tools can do (it is independent from MSMD).

keisuke-yanagisawa commented 10 months ago

it has been done in 840ceda. But the modification causes a hard restriction that the residue numbers must be adjacented and ordered. gmx editconf -f NON_ORDERED.pdb -o ORDERED.pdb -resnr 1 can solve the non-adjacent problem.