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Title: No scaling in Intra14VDW/Intra14Columb
Post by: Eliza on June 16, 2020, 02:44:21 AM

Dear all,

I have a problem with IntraVDW14 and IntraCoulomb14 scaling. For one type of the molecule everything works perfectly, but for the similar one I cannot set any scaling, it is simply 1.0, as default. What I am doing wrong? On which parameters does the scaling for Intra VDW and IntraCoulomb depend?

Best

Title: Re: No scaling in Intra14VDW/Intra14Columb
Post by: Christopher on July 05, 2020, 03:04:24 PM

RASPA determines the 1-4 neighbours by looking at the bending defined in the molecule file. Did you define all bendings?

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RASPA => Input files and parameters => Topic started by: Eliza on June 16, 2020, 02:44:21 AM