[gmx-users] How to create top of small molecules with pdb2gmx
tingguang.sun at gxust.edu.cn
Fri Mar 29 02:11:27 CET 2019
Thank you Justin,
I had tried many times, and the interactive selection still didn't work, I really need help. I downloaded charmm36-nov2018.ff.tgz from http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs, and extracted it into /usr/local/gromacs/share/gromacs/top.
I had attached the log file, and pdb file of formic acid. Please help with this.
Thank you for your time!
发件人：Justin Lemkul <jalemkul at vt.edu>
收件人：gmx-users at gromacs.org
主题：Re: [gmx-users] How to create top of small molecules with pdb2gmx>
>On 3/28/19 9:36 AM, Tingguang.S wrote:
>> Thank you, Justin！
>> You mean that I should use the following command: "gmx pdb2gmx -f formic-acid.pdb -ter "？
>> I had used the flag -ter, but the program did not prompt interactive selection.
>I don't know how that could have happened. The purpose of -ter is to
>trigger an interactive selection.
>Justin A. Lemkul, Ph.D.
>Office: 301 Fralin Hall
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>Virginia Tech Department of Biochemistry
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