[gmx-users] vdwradii issue
Dear Gmx-Users Currently i'm having this kind of sticky warning when i am doing gmx solvate or gmx editconf (ff was charmm and oplsa). However i copied vdwradii.dat in my working directory, or use -vdwread flag still get this warning..Please how to get rid off of this Warning! WARNING: Masses and atomic (Van der Waals) radii will be guessed based on residue and atom names, since they could not be definitively assigned from the information in your input files. These guessed numbers might deviate from the mass and radius of the atom type. Please check the output files if necessary. NOTE: From version 5.0 gmx uses the Van der Waals radiifrom the source below. This means the results may be differentcompared to previous GROMACS versions. Please give a some help! Thanks. (Im using gromacs/5.1.1 version) Khatnaa -- 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] vdwradii issue
Dear Gmx-Users Currently i'm having this kind of sticky warning when i am doing gmx solvate or gmx editconf (ff was charmm and oplsa). However i copied vdwradii.dat in my working directory, or use -vdwread flag still get this warning..Please how to get rid off of this Warning! WARNING: Masses and atomic (Van der Waals) radii will be guessed based on residue and atom names, since they could not be definitively assigned from the information in your input files. These guessed numbers might deviate from the mass and radius of the atom type. Please check the output files if necessary. NOTE: From version 5.0 gmx uses the Van der Waals radiifrom the source below. This means the results may be differentcompared to previous GROMACS versions. Please give a some help! Thanks. (Im using gromacs/5.1.1 version) Khatnaa -- 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] vdwradii issue
Dear Gmx-Users Currently i'm having this kind of sticky warning when i am doing gmx solvate or gmx editconf (ff was charmm and oplsa). However i copied vdwradii.dat in my working directory, or use -vdwread flag still get this warning..Please how to get rid off of this Warning! WARNING: Masses and atomic (Van der Waals) radii will be guessed based on residue and atom names, since they could not be definitively assigned from the information in your input files. These guessed numbers might deviate from the mass and radius of the atom type. Please check the output files if necessary. NOTE: From version 5.0 gmx uses the Van der Waals radiifrom the source below. This means the results may be differentcompared to previous GROMACS versions. Please give a some help! Thanks. (Im using gromacs/5.1.1 version) Khatnaa -- 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] gmx convert-tpr, gmx check Q ?
Thank you for reply of Justin. So as I understood from there no need to convert-tpr and just do it like, gmx mdrun -deffnm pro$ -cpi pro1.cpt -append That's it ? From: Justin Lemkul <jalem...@vt.edu> To: gmx-us...@gromacs.org Sent: Tuesday, 12 April 2016, 15:23 Subject: Re: [gmx-users] gmx convert-tpr, gmx check Q ? On 4/12/16 8:16 AM, badamkhatan togoldor wrote: > Dear GMX-Users,I have a technical question regarding to the gmx convert-tpr > and gmx check. I have a little bit doubt in that. Simulation was > calculating 5.000.000 steps, 10ns and it has stopped due to the some cluster > time limit. So I want to continue it from that stopped step. So, gmx > convert-tpr -s pro.tpr -f pro.trr -e pro.edr -o pro1.tpr -until 1 ( it There is no need to invoke convert-tpr for a run that stopped prematurely. > means that when checked the gmx check the .tpr file it says 4688 step and 1 > ps. From this step until finish to 10 ps?) And also 10,000 ps is 10 ns > right? then why gmx check gave me the 1 ps ? or is it 1 ns ? The timestep here (in ps, as noted) is the interval between frames. > Item #frames Timestep (ps) > Step 4688 1 > Time 4688 1 > Lambda 4688 1 > Coords 4688 1 > > gmx mdrun -deffnm $pro -append -cpi which check point file I should apply > pro.cpt OR pro_prev.cpt ? I would highly appreciate for any answers! Thanks > What does gmx check tell you about the contents of each of these? The help info for mdrun also explains the checkpointing mechanism and the difference in these files, so start by reading that. -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.
[gmx-users] gmx convert-tpr, gmx check Q ?
Dear GMX-Users,I have a technical question regarding to the gmx convert-tpr and gmx check. I have a little bit doubt in that. Simulation was calculating 5.000.000 steps, 10ns and it has stopped due to the some cluster time limit. So I want to continue it from that stopped step. So, gmx convert-tpr -s pro.tpr -f pro.trr -e pro.edr -o pro1.tpr -until 1 ( it means that when checked the gmx check the .tpr file it says 4688 step and 1 ps. From this step until finish to 10 ps?) And also 10,000 ps is 10 ns right? then why gmx check gave me the 1 ps ? or is it 1 ns ? Item #frames Timestep (ps) Step 4688 1 Time 4688 1 Lambda 4688 1 Coords 4688 1 gmx mdrun -deffnm $pro -append -cpi which check point file I should apply pro.cpt OR pro_prev.cpt ? I would highly appreciate for any answers! Thanks Regards,Khatnaa -- 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] gmx convert-tpr, gmx check Q?
Dear GMX-Users,I have a technical question regarding to the gmx convert-tpr and gmx check. I have a little bit doubt in that. Simulation was calculating 5.000.000 steps, 10ns and it has stopped due to the some cluster time limit. So I want to continue it from that stopped step. So, gmx convert-tpr -s pro.tpr -f pro.trr -e pro.edr -o pro1.tpr -until 1 ( it means that when checked the gmx check the .tpr file it says 4688 step and 1 ps. From this step until finish to 10 ps?) And also 10,000 ps is 10 ns right? then why gmx check gave me the 1 ps ? or is it 1 ns ? Item #frames Timestep (ps) Step 4688 1 Time 4688 1 Lambda 4688 1 Coords 4688 1 gmx mdrun -deffnm $pro -append -cpi which check point file I should apply pro.cpt OR pro_prev.cpt ? I would highly appreciate for any answers! Thanks Regards,Khatnaa -- 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] do_dssp problem
Dear Gmx-Users, I had done roughly 300ns peptide and membrane simulation. I am trying to do some analyses through the do_dssp. To get in .xpm file I put .xtc and .tpr files. Then at certain frame its just killed and gave me the empty files with strange names like ddccTf1j, ddmMD9pt, ddmuWFKIin this case what should i do? reduce the reading frame number (300.000 frames)? or is it cluster related issue? Any advices and helps will be highly appreciated ! Regads, Khatnaa -- 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] Note of geometric combination rules in LJ-PME
Dear GmxUsers, Recently I got this Note in my enegy minimization (l-bfgs) step. I am using 5.1.1 version. You are using geometric combination rules in LJ-PME, but your non-bonded C6 parameters do not follow these rules. This will introduce very small errors in the forces and energies in your simulations. Dispersion correction will correct total energy and/or pressure for isotropic systems, but not forces or surface tensions. Here is my part of em_l-bfgs.mdp option. cutoff-scheme = verletnstlist = 10ns-type = gridpbc = xyzrlist = 1.2; Electrostaticscoulombtype = PMErcoulomb = 1.2; van der Waalsvdwtype = pmervdw-switch = 1.0rvdw = 1.2; Apply long range dispersion corrections for Energy and PressureDispCorr = EnerPres; Spacing for the PME/PPPM FFT gridfourierspacing = 0.12; EWALD/PME/PPPM parameterspme_order = 4ewald_rtol = 1e-05epsilon_surface = 0; Temperature and pressure coupling are off during EMtcoupl = nopcoupl = no Please, any suggestion to get rid of this Note! Thank you Hatan -- 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] Domain decomposition error
I think i've just found my mistake. Thank you so much again. Khatnaa On Friday, 30 October 2015, 18:55, Justin Lemkul <jalem...@vt.edu> wrote: On 10/30/15 7:09 AM, badamkhatan togoldor wrote: > Thank you Justin. >> The better question is why you're trying to decouple an entire protein; that >> is >> extremely impractical and unlikely to be useful. > > Did i do that? then it's my mistake of less knowledge off that. How i fix > that? Khatnaa > You need to tell us what you're hoping to achieve if you want useful help. -Justin > > On Friday, 30 October 2015, 1:14, Justin Lemkul <jalem...@vt.edu> wrote: > > > > > On 10/29/15 4:56 AM, badamkhatan togoldor wrote: >> Dear GMX Users, I am simulating a free energy of a protein chain_A in water >> by parallel. Then i got domain decomposition error in mdrun. Will use 15 >> particle-particle and 9 PME only ranksThis is a guess, check the performance >> at the end of the log file >> ---Program mdrun_mpi, >> VERSION 5.1.1-dev-20150819-f10f108Source code file: >> /tmp/asillanp/gromacs/src/gromacs/domdec/domdec.cpp, line: 6969 Fatal >> error:There is no domain decomposition for 15 ranks that is compatible with >> the given box and a minimum cell size of 5.68559 nmChange the number of ranks >> or mdrun option -rddLook in the log file for details on the domain >> decomposition >> >> Then i look through the .log file, there was 24 rank . So how can i change >> this ranks? What's wrong in here? Or something wrong in my .mdp file ? Or >> wrong construction on my script in parallel ? I am using just 2 nodes with 24 >> cpu. Then i don't think my system is too small (one protein chain, solvent is >> around 8000 molecules and few ions). Initializing Domain Decomposition on 24 >> ranksDynamic load balancing: offWill sort the charge groups at every domain >> (re)decompositionInitial maximum inter charge-group distances: two-body >> bonded interactions: 5.169 nm, LJC Pairs NB, atoms 81 558 multi-body bonded > > Given the two-body interaction length, your .mdp file probably specifies > couple-intramol = no, which generates explicit pairs and exclusions for > intramolecular interactions, thus driving up the minimum size of a DD cell > considerably. So your system is incompatible with more than a few DD cells. > > The better question is why you're trying to decouple an entire protein; that > is > extremely impractical and unlikely to be useful. > > -Justin > >> interactions: 0.404 nm, Ryckaert-Bell., atoms 521 529Minimum cell size due to >> bonded interactions: 5.686 nmMaximum distance for 13 constraints, at 120 deg. >> angles, all-trans: 0.218 nmEstimated maximum distance required for P-LINCS: >> 0.218 nmGuess for relative PME load: 0.38Will use 15 particle-particle and 9 >> PME only ranksThis is a guess, check the performance at the end of the log >> fileUsing 9 separate PME ranks, as guessed by mdrunOptimizing the DD grid for >> 15 cells with a minimum initial size of 5.686 nmThe maximum allowed number of >> cells is: X 1 Y 1 Z 0 Can anybody help this issue? Tnx Khatnaa >> > -- == 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] Domain decomposition error
Thank you Justin. >The better question is why you're trying to decouple an entire protein; that >is >extremely impractical and unlikely to be useful. Did i do that? then it's my mistake of less knowledge off that. How i fix that? Khatnaa On Friday, 30 October 2015, 1:14, Justin Lemkul <jalem...@vt.edu> wrote: On 10/29/15 4:56 AM, badamkhatan togoldor wrote: > Dear GMX Users, I am simulating a free energy of a protein chain_A in water > by parallel. Then i got domain decomposition error in mdrun. Will use 15 > particle-particle and 9 PME only ranksThis is a guess, check the performance > at the end of the log file > ---Program mdrun_mpi, > VERSION 5.1.1-dev-20150819-f10f108Source code file: > /tmp/asillanp/gromacs/src/gromacs/domdec/domdec.cpp, line: 6969 Fatal > error:There is no domain decomposition for 15 ranks that is compatible with > the given box and a minimum cell size of 5.68559 nmChange the number of ranks > or mdrun option -rddLook in the log file for details on the domain > decomposition > > Then i look through the .log file, there was 24 rank . So how can i change > this ranks? What's wrong in here? Or something wrong in my .mdp file ? Or > wrong construction on my script in parallel ? I am using just 2 nodes with 24 > cpu. Then i don't think my system is too small (one protein chain, solvent is > around 8000 molecules and few ions). Initializing Domain Decomposition on 24 > ranksDynamic load balancing: offWill sort the charge groups at every domain > (re)decompositionInitial maximum inter charge-group distances: two-body > bonded interactions: 5.169 nm, LJC Pairs NB, atoms 81 558 multi-body bonded Given the two-body interaction length, your .mdp file probably specifies couple-intramol = no, which generates explicit pairs and exclusions for intramolecular interactions, thus driving up the minimum size of a DD cell considerably. So your system is incompatible with more than a few DD cells. The better question is why you're trying to decouple an entire protein; that is extremely impractical and unlikely to be useful. -Justin > interactions: 0.404 nm, Ryckaert-Bell., atoms 521 529Minimum cell size due to > bonded interactions: 5.686 nmMaximum distance for 13 constraints, at 120 deg. > angles, all-trans: 0.218 nmEstimated maximum distance required for P-LINCS: > 0.218 nmGuess for relative PME load: 0.38Will use 15 particle-particle and 9 > PME only ranksThis is a guess, check the performance at the end of the log > fileUsing 9 separate PME ranks, as guessed by mdrunOptimizing the DD grid for > 15 cells with a minimum initial size of 5.686 nmThe maximum allowed number of > cells is: X 1 Y 1 Z 0 Can anybody help this issue? Tnx Khatnaa > -- == 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] Domain decomposition error
Dear GMX Users, I am simulating a free energy of a protein chain_A in water by parallel. Then i got domain decomposition error in mdrun. Will use 15 particle-particle and 9 PME only ranksThis is a guess, check the performance at the end of the log file ---Program mdrun_mpi, VERSION 5.1.1-dev-20150819-f10f108Source code file: /tmp/asillanp/gromacs/src/gromacs/domdec/domdec.cpp, line: 6969 Fatal error:There is no domain decomposition for 15 ranks that is compatible with the given box and a minimum cell size of 5.68559 nmChange the number of ranks or mdrun option -rddLook in the log file for details on the domain decomposition Then i look through the .log file, there was 24 rank . So how can i change this ranks? What's wrong in here? Or something wrong in my .mdp file ? Or wrong construction on my script in parallel ? I am using just 2 nodes with 24 cpu. Then i don't think my system is too small (one protein chain, solvent is around 8000 molecules and few ions). Initializing Domain Decomposition on 24 ranksDynamic load balancing: offWill sort the charge groups at every domain (re)decompositionInitial maximum inter charge-group distances: two-body bonded interactions: 5.169 nm, LJC Pairs NB, atoms 81 558 multi-body bonded interactions: 0.404 nm, Ryckaert-Bell., atoms 521 529Minimum cell size due to bonded interactions: 5.686 nmMaximum distance for 13 constraints, at 120 deg. angles, all-trans: 0.218 nmEstimated maximum distance required for P-LINCS: 0.218 nmGuess for relative PME load: 0.38Will use 15 particle-particle and 9 PME only ranksThis is a guess, check the performance at the end of the log fileUsing 9 separate PME ranks, as guessed by mdrunOptimizing the DD grid for 15 cells with a minimum initial size of 5.686 nmThe maximum allowed number of cells is: X 1 Y 1 Z 0 Can anybody help this issue? Tnx Khatnaa -- 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] grompp
Dear Gmx Users, I have a question on grompp ! I built some membrane in Charmm-gui with ion and water etc and i took that output data for gromacs. Then i changed .pdb file on the gromacs. Do the pdb2gmx and editconf then grompp. Unfortunately grompp gave me an error! No default U-B types.[file topol.top, line ] In this case what should i do?( I thought charmm-gui generated and supplied all ffbonded.itp ( .itp files was in "toppor" directory ) file for this membrane. and then i should put it that file on gromacs' ffbonded. itp file ? ) What's the wrong in here? Any help or suggestion highly appreciate! I am using charmm36.ff . Thank you! Khatnaa -- 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] membed error
Dear GMX userI got following error on the membeding process.Then i have to
change my box type in here?
and also XTC error : I have to run it more bigger machine?
Warning: Only triclinic boxes with the first vector parallel to the x-axis and
the second vector in the xy-plane are supported.
Box (3x3):
Box[ 0]={ -nan, -nan, -nan}
Box[ 1]={ -nan, -nan, -nan}
Box[ 2]={ -nan, -nan, -nan}
Can not fix pbc.
---
Program gmx mdrun, VERSION 5.1
Source code file:
/local/cache/mhhakala/gromacs-5.1/src/gromacs/fileio/mdoutf.c, line: 364
Fatal error:
XTC error - maybe you are out of disk space?
Any help or suggestion highly appreciate!Thank you!
Khatnaa
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[gmx-users] Peptide, lipid simulation
Dear Gromacs Users,I would like to use g_membed to insert my peptide into membrane. But I got this errors and notes in grompp ERROR 1 [file membed.mdp]: Energy group exclusions are not (yet) implemented for the Verlet scheme NOTE 4 [file membed.mdp]: NVE simulation with an initial temperature of zero: will use a Verlet buffer of 10%. Check your energy drift! NOTE 5 [file membed.mdp]: You are using a plain Coulomb cut-off, which might produce artifacts. You might want to consider using PME electrostatics.membed.mdp file include following options: integrator = md energygrps = Protein freezegrps = protein freezedim = Y Y Y energygrp_excl = protein protein nsteps = 1000 So I don't know I have to put more options? or use other .mdp file? If someone have appropriate .mdp file, please share ! Badamkhatan Tuguldur -- 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] peptide lipid simulation
Hi,i’m following KALP-15 in DPPC tut in my own peptide (novel) and lipid (pope). I created charm27_lipid.ff for my lipid. In this case i should create for such ff to my lipid or it’s necessary to create? Then its gave me fatal error on grumpTopology include file "gb.itp" not foundWhere i have to put this file? Any help and suggestion highly appreciate! Badamkhatan Tuguldur -- 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] peptide, lipid simulation
Hi,i’m following KALP-15 in DPPC tut in my own peptide (novel) and lipid (pope). I created charm27_lipid.ff for my lipid. In this case i should create for such ff to my lipid or it’s necessary to create? Then its gave me fatal error on grommpTopology include file "gb.itp" not foundWhere i have to put this file? Any help and suggestion highly appreciate! Badamkhatan Tuguldur -- 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.
