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> -----Original Messages----- > From: "Christoph Junghans" <[email protected]> > Sent Time: 2020-04-14 10:10:46 (Tuesday) > To: "[email protected]" <[email protected]> > Cc: > Subject: Re: [votca] system > > This is the votca (csg/xtp) mailing list, please ask your ctp-related > questions on [email protected]. > > Thanks, > > Christoph > > On Mon, Apr 13, 2020 at 8:04 PM 谢信锐 <[email protected]> wrote: > > > > Hi, > > I encountered a problem when I use ctp as follows: > > ERROR: Could not allocate MD atoms to QM atoms or weights in fragment T5H1 > > in segment T5H1 in molecule T5H1 due to inconsistent number of columns (MD: > > 93, QM: 93) Weights: 0). > > NOTE: To define an MD atom without QM counterpart, insert a single ':' in > > the associated QM-atoms column and specify a mapping weight of 0. > > an error occurred: > > Inconsistency in mapping file. > > > > I compared the sample mapping.xml, and found that the mapping.xml I > > prepared has not </weights> . Please see attachment! > > > > I guess that I know how to define weights, I should define them by myself ? > > > > > > > > > > > > Could you give me some suggestions? > > > > > > -- > > Join us on Slack: https://join.slack.com/t/votca/signup > > --- > > You received this message because you are subscribed to the Google Groups > > "votca" group. > > To unsubscribe from this group and stop receiving emails from it, send an > > email to [email protected]. > > To view this discussion on the web visit > > https://groups.google.com/d/msgid/votca/364e83bc.45839.171766e2905.Coremail.21737066%40zju.edu.cn. > > > > -- > Christoph Junghans > Web: http://www.compphys.de > > -- > Join us on Slack: https://join.slack.com/t/votca/signup > --- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/CAHG27e5SoYks5EuEQPZuex6%3DdoEj9BCadiFNAKfHnRDcCGajGA%40mail.gmail.com. -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/5412852e.458eb.1717678a767.Coremail.21737066%40zju.edu.cn.
