Re: [gmx-users] selection of start or end terminus
Dear Alex, A single amino acid is not a peptide sine it has no peptide bonds. Kind regards, Erik > On 22 Jun 2016, at 20:19, Alexander Alexander> wrote: > > Thanks for your response. > > And then why does "1" go wrong for a single amino acid in zwitterions > form, as well? Isn't a single amino acid is a kind of peptide with only one > residue? > > Thanks. > Regards, > Alex > > On Wed, Jun 22, 2016 at 8:05 PM, Justin Lemkul wrote: > >> >> >> On 6/22/16 12:53 PM, Alexander Alexander wrote: >> >>> Dear Gromacs user, >>> >>> In the selection of start or end terminus type for peptide in OPLS_AA >>> force >>> field, what is the diffeece between option 0 and 1 in below list? I am >>> interested in the Zwitterion form, but the option 0 is Zwitterion form if >>> I >>> am not wrong! >>> >>> >>> Select start terminus type for >>> 0: NH3+ >>> 1: ZWITTERION_NH3+ (only use with zwitterions containing exactly one >>> residue) >>> 2: NH2 >>> 3: None >>> >>> And why choosing 1 introduces a tiny amount of charge (0.010 e) in the >>> system and then the whole system in not neutral anymore but 0 is fine. It >>> is clear below the differences and origination of the extra charge in >>> \alpha-C, but how can I fix this if I want to choose 1? Can I simply edit >>> the topol file by replacing the opls_299 to opls_283 ... .? >>> >>> >>> Choosing 0. :-) >>> >>> ; residue 1 LEU rtp LEU q +1.0 >>> 5 opls_293B 1LEU CA 10.25 12.011 >>> >>> ;residue 7 GLU rtp GLU q -2.0 >>> 112 opls_283 7GLU CA 37 0.04 12.011 >>> >>> >>> Choosing 1. :-( >>> >>> ;residue 1 LEU rtp LEU q +0.9 >>> 5 opls_299 1LEU CA 1 0.15 12.011 >>> >>> ;residue 7 GLU rtp GLU q -1.9 >>> 112 opls_299 7GLU CA 37 0.15 12.011 >>> >>> >> pdb2gmx tells you what to do: >> >> "only use with zwitterions containing exactly one residue" >> >> Do you have more than one residue? If yes, this is a wrong choice. >> >> -Justin >> >> -- >> == >> >> Justin A. Lemkul, Ph.D. >> Ruth L. Kirschstein NRSA Postdoctoral Fellow >> >> Department of Pharmaceutical Sciences >> School of Pharmacy >> Health Sciences Facility II, Room 629 >> 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. -- 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] selection of start or end terminus
On 6/22/16 2:19 PM, Alexander Alexander wrote: Thanks for your response. And then why does "1" go wrong for a single amino acid in zwitterions form, as well? Isn't a single amino acid is a kind of peptide with only one residue? OPLS makes special changes to CA in the case of a zwitterion. Look at the contents of the .tdb files and you will see where this comes from. -Justin Thanks. Regards, Alex On Wed, Jun 22, 2016 at 8:05 PM, Justin Lemkulwrote: On 6/22/16 12:53 PM, Alexander Alexander wrote: Dear Gromacs user, In the selection of start or end terminus type for peptide in OPLS_AA force field, what is the diffeece between option 0 and 1 in below list? I am interested in the Zwitterion form, but the option 0 is Zwitterion form if I am not wrong! Select start terminus type for 0: NH3+ 1: ZWITTERION_NH3+ (only use with zwitterions containing exactly one residue) 2: NH2 3: None And why choosing 1 introduces a tiny amount of charge (0.010 e) in the system and then the whole system in not neutral anymore but 0 is fine. It is clear below the differences and origination of the extra charge in \alpha-C, but how can I fix this if I want to choose 1? Can I simply edit the topol file by replacing the opls_299 to opls_283 ... .? Choosing 0. :-) ; residue 1 LEU rtp LEU q +1.0 5 opls_293B 1LEU CA 10.25 12.011 ;residue 7 GLU rtp GLU q -2.0 112 opls_283 7GLU CA 37 0.04 12.011 Choosing 1. :-( ;residue 1 LEU rtp LEU q +0.9 5 opls_299 1LEU CA 1 0.15 12.011 ;residue 7 GLU rtp GLU q -1.9 112 opls_299 7GLU CA 37 0.15 12.011 pdb2gmx tells you what to do: "only use with zwitterions containing exactly one residue" Do you have more than one residue? If yes, this is a wrong choice. -Justin -- == Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 629 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. -- == Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 629 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.
Re: [gmx-users] selection of start or end terminus
Thanks for your response. And then why does "1" go wrong for a single amino acid in zwitterions form, as well? Isn't a single amino acid is a kind of peptide with only one residue? Thanks. Regards, Alex On Wed, Jun 22, 2016 at 8:05 PM, Justin Lemkulwrote: > > > On 6/22/16 12:53 PM, Alexander Alexander wrote: > >> Dear Gromacs user, >> >> In the selection of start or end terminus type for peptide in OPLS_AA >> force >> field, what is the diffeece between option 0 and 1 in below list? I am >> interested in the Zwitterion form, but the option 0 is Zwitterion form if >> I >> am not wrong! >> >> >> Select start terminus type for >> 0: NH3+ >> 1: ZWITTERION_NH3+ (only use with zwitterions containing exactly one >> residue) >> 2: NH2 >> 3: None >> >> And why choosing 1 introduces a tiny amount of charge (0.010 e) in the >> system and then the whole system in not neutral anymore but 0 is fine. It >> is clear below the differences and origination of the extra charge in >> \alpha-C, but how can I fix this if I want to choose 1? Can I simply edit >> the topol file by replacing the opls_299 to opls_283 ... .? >> >> >> Choosing 0. :-) >> >> ; residue 1 LEU rtp LEU q +1.0 >> 5 opls_293B 1LEU CA 10.25 12.011 >> >> ;residue 7 GLU rtp GLU q -2.0 >> 112 opls_283 7GLU CA 37 0.04 12.011 >> >> >> Choosing 1. :-( >> >> ;residue 1 LEU rtp LEU q +0.9 >>5 opls_299 1LEU CA 1 0.15 12.011 >> >> ;residue 7 GLU rtp GLU q -1.9 >> 112 opls_299 7GLU CA 37 0.15 12.011 >> >> > pdb2gmx tells you what to do: > > "only use with zwitterions containing exactly one residue" > > Do you have more than one residue? If yes, this is a wrong choice. > > -Justin > > -- > == > > Justin A. Lemkul, Ph.D. > Ruth L. Kirschstein NRSA Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 629 > 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] selection of start or end terminus
On 6/22/16 12:53 PM, Alexander Alexander wrote: Dear Gromacs user, In the selection of start or end terminus type for peptide in OPLS_AA force field, what is the diffeece between option 0 and 1 in below list? I am interested in the Zwitterion form, but the option 0 is Zwitterion form if I am not wrong! Select start terminus type for 0: NH3+ 1: ZWITTERION_NH3+ (only use with zwitterions containing exactly one residue) 2: NH2 3: None And why choosing 1 introduces a tiny amount of charge (0.010 e) in the system and then the whole system in not neutral anymore but 0 is fine. It is clear below the differences and origination of the extra charge in \alpha-C, but how can I fix this if I want to choose 1? Can I simply edit the topol file by replacing the opls_299 to opls_283 ... .? Choosing 0. :-) ; residue 1 LEU rtp LEU q +1.0 5 opls_293B 1LEU CA 10.25 12.011 ;residue 7 GLU rtp GLU q -2.0 112 opls_283 7GLU CA 37 0.04 12.011 Choosing 1. :-( ;residue 1 LEU rtp LEU q +0.9 5 opls_299 1LEU CA 1 0.15 12.011 ;residue 7 GLU rtp GLU q -1.9 112 opls_299 7GLU CA 37 0.15 12.011 pdb2gmx tells you what to do: "only use with zwitterions containing exactly one residue" Do you have more than one residue? If yes, this is a wrong choice. -Justin -- == Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 629 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.
[gmx-users] selection of start or end terminus
Dear Gromacs user, In the selection of start or end terminus type for peptide in OPLS_AA force field, what is the diffeece between option 0 and 1 in below list? I am interested in the Zwitterion form, but the option 0 is Zwitterion form if I am not wrong! Select start terminus type for 0: NH3+ 1: ZWITTERION_NH3+ (only use with zwitterions containing exactly one residue) 2: NH2 3: None And why choosing 1 introduces a tiny amount of charge (0.010 e) in the system and then the whole system in not neutral anymore but 0 is fine. It is clear below the differences and origination of the extra charge in \alpha-C, but how can I fix this if I want to choose 1? Can I simply edit the topol file by replacing the opls_299 to opls_283 ... .? Choosing 0. :-) ; residue 1 LEU rtp LEU q +1.0 5 opls_293B 1LEU CA 10.25 12.011 ;residue 7 GLU rtp GLU q -2.0 112 opls_283 7GLU CA 37 0.04 12.011 Choosing 1. :-( ;residue 1 LEU rtp LEU q +0.9 5 opls_299 1LEU CA 1 0.15 12.011 ;residue 7 GLU rtp GLU q -1.9 112 opls_299 7GLU CA 37 0.15 12.011 Many thanks. Regards, Alex -- 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.