[gmx-users] How to create top of small molecules with pdb2gmx

Justin Lemkul jalemkul at vt.edu
Thu Mar 28 14:48:43 CET 2019

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.
Assistant Professor
Office: 301 Fralin Hall
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Virginia Tech Department of Biochemistry
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jalemkul at vt.edu | (540) 231-3129


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