Re: [gmx-users] grompp erro

Here are the atoms mentioned in the log file: 1NH2 19THR N 1 -0.96 14.007 ; qtot -0.96 3CT1 19THR CA 4 0.19 12.011 ; qtot -0.09 4CT1 19THR CB 6 0.14 12.011 ; qtot 0.14 5

Re: [gmx-users] grompp erro

On 01/19/2014 06:07 PM, Justin Lemkul wrote: That still doesn't provide anything more useful than before. Please answer the questions I posed in my last message. The essential information is on line 23560 of the problematic topology. -Justin Here is the line: [ angles ] ; aiaj

[gmx-users] amidation at Met

Hello: I've got an amidation at a c terminal Met residue. I am just wondering is there any parameter in latest c36 FF for such kind of residue? thank you very much. Albert -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX

[gmx-users] -norandom option removed?

. Albert -- 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

Re: [gmx-users] errors with charmm36 ?

1.00-18.67 MEMB ATOM 23 O12 POPCA 1 -25.078 12.575 19.526 1.00-17.51 MEMB The line 3 in merged.rtp and my .pdb file are H12a. The order seems to be all right thank you very much. Albert On 01/14/2014 02:55 PM, hubert santuz wrote: Hi, I just came across this issue

Re: [gmx-users] errors with charmm36 ?

. -Justin Hi Justin: Many thanks for your helpful advices. The problem solved now. I some kind of mix the old c36 FF with the new one. I just update it in my system few days ago. thanks again for sugguestions. best Albert -- Gromacs Users mailing list * Please search the archive at http

Re: [gmx-users] errors with charmm36 ?

website can export the results including all known information from CGenFF related to target ligand. In such compelte output file, it contains all necessary information for a ligand parameters and toplogy thank you very much Albert On 01/14/2014 05:14 PM, Justin Lemkul wrote: I think

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