[gmx-users] on HS14 atomtype
brettliu123 at 163.com
Thu May 12 09:36:35 CEST 2016
I use the command grompp, it seems it can recognize all the other atomtypes in the ligand.itp.
Thus how to solve the special HS14?
At 2016-05-12 15:03:59, "Sarath Chandra" <sarathchandradantu at gmail.com> wrote:
>What command did you use (pdb2gmx/grompp)? You have to check whether your
>ligand.itp is referenced in your topol.top for grompp to find the atomtypes
>present in your gro.
>Sarath Chandra Dantu, PhD, ELS
>Room No. 606, New BSBE Building
>Department of Biosciences and Bioengineering
>Indian Institute of Technology Bombay
>Powai Mumbai, 400-076, India
>On 12 May 2016 at 11:40, Brett <brettliu123 at 163.com> wrote:
>> Dear All,
>> By ADP with 54a7 force field, I got a ligand.itp, which contains atomtype
>> HS14. However when I run the md by gromacs with that ligand.itp, it told me
>> the "Atomtype HS14 not found".
>> WIll you please tell me how to make gromacs recognize the atomtype HS14?
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