mdmix-list Mailing List for pyMDMix
Molecular dynamics with aqueous-organic solvent mixtures
Status: Beta
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mdmix-list — Mailing list for pyMDMix users. Post bugs, requests, doubts and anything related to the software.
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From: Thamires R. M. <Tha...@ho...> - 2019-04-16 21:17:58
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Hi, I'm trying to use pyMDMix with Amber18, but i'm having problems to generate the project file, it stops here : INFO Using Forcefield or FRCMOD file: /data2/amber12/dat/leap/cmd/leaprc.ff99SB INFO Using Forcefield or FRCMOD file: /data2/amber12/dat/leap/cmd/leaprc.gaff and nothing more happens for hours. It maybe a problem with amber18 compatibility? I really want to use MDMix, but I can't solve this. Should I try other Amber version? Thanks, Thamires |
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From: Antonio C. <ant...@un...> - 2017-01-19 09:59:18
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Dear All, i am carrying out the mdmix installation but after that all dependencies were fixed I still have the following error: ambpdb not found ambpdb should be part of ambertool —i have the 14 version installed— and i did not find the ambpdb script any help will be really appreciate Antonio Antonio Coluccia Ph.D. Department of Chemistry and Drugs Technology Rome 00185 Piazzale Aldo Moro 5 ant...@un... |
