[gmx-users] Groups in index.ndx
Dear Group, I have defined different specific groups in the index.ndx file. My problem is that if I try to add a new group, the old ones are disappearing. Should it be like this? Yours sincerely, Ingrid Pettersson _ Ingrid Pettersson, PhD Principal Scientist Diabetes Structural Biology Novo Nordisk A/S Novo Nordisk Park DK-2760 Måløv Denmark +4530754506 (direct) i...@novonordisk.com Facebookhttp://www.facebook.com/novonordisk | Twitterhttp://www.twitter.com/novonordisk | LinkedInhttp://www.linkedin.com/company/novo-nordisk | Youtubehttp://www.Youtube.com/novonordisk | Pinteresthttp://www.pinterest.com/novonordisk This e-mail (including any attachments) is intended for the addressee(s) stated above only and may contain confidential information protected by law. You are hereby notified that any unauthorized reading, disclosure, copying or distribution of this e-mail or use of information contained herein is strictly prohibited and may violate rights to proprietary information. If you are not an intended recipient, please return this e-mail to the sender and delete it immediately hereafter. Thank you. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] Groups in index.ndx
Thank you for the help. It works fine. BR Ingrid -Original Message- From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se [mailto:gromacs.org_gmx-users-boun...@maillist.sys.kth.se] On Behalf Of Justin Lemkul Sent: 25. juli 2014 13:36 To: gmx-us...@gromacs.org Subject: Re: [gmx-users] Groups in index.ndx On 7/25/14, 7:23 AM, INPE (Ingrid Viveka Pettersson) wrote: Dear Group, I have defined different specific groups in the index.ndx file. My problem is that if I try to add a new group, the old ones are disappearing. Should it be like this? Depends on the way you're issuing make_ndx. You can preserve the existing custom groups when writing a new index file by supplying the old index file as input to make_ndx. If you're using default file names (hint: always provide your exact command!) then it will otherwise be overwritten. make_ndx -f conf.gro -n old_index.ndx -o new_index.ndx will preserve your custom groups and allow you to add new ones. -Justin -- == Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 601 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 jalem...@outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul == -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] Groups in index.ndx
Use make_ndx -f *.gro -n old_index.ndx -o old_index.ndx On Fri, Jul 25, 2014 at 4:53 PM, INPE (Ingrid Viveka Pettersson) i...@novonordisk.com wrote: Dear Group, I have defined different specific groups in the index.ndx file. My problem is that if I try to add a new group, the old ones are disappearing. Should it be like this? Yours sincerely, Ingrid Pettersson _ Ingrid Pettersson, PhD Principal Scientist Diabetes Structural Biology Novo Nordisk A/S Novo Nordisk Park DK-2760 Måløv Denmark +4530754506 (direct) i...@novonordisk.com Facebookhttp://www.facebook.com/novonordisk | Twitter http://www.twitter.com/novonordisk | LinkedIn http://www.linkedin.com/company/novo-nordisk | Youtube http://www.Youtube.com/novonordisk | Pinterest http://www.pinterest.com/novonordisk This e-mail (including any attachments) is intended for the addressee(s) stated above only and may contain confidential information protected by law. You are hereby notified that any unauthorized reading, disclosure, copying or distribution of this e-mail or use of information contained herein is strictly prohibited and may violate rights to proprietary information. If you are not an intended recipient, please return this e-mail to the sender and delete it immediately hereafter. Thank you. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
