[gmx-users] Umbrella Sampling

Roja roja.rhmn at gmail.com
Sun Nov 26 19:08:29 CET 2017


Would you please tell me what is the difference between using umbrella in 4.5.x version and 5.1.4 version?are they different in ACCURACY of sampling?

Sent from my iPhone

> On Nov 26, 2017, at 21:14, Justin Lemkul <jalemkul at vt.edu> wrote:
> 
> 
> 
>> On 11/26/17 12:40 PM, rose rahmani wrote:
>> Hello;
>> 
>> what re pull_ncoords , pull_coord1_type , pull_coord1_groups (in V5.1.4) called in version 4.5.4?
> 
> Why use deprecated software? We don't officially support the 4.5.x series any more. Use the newest version. Some things don't have exact equivalents because the pull code was completely re-written a few years ago.
> 
> -Justin
> 
> -- 
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> Justin A. Lemkul, Ph.D.
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> Virginia Tech Department of Biochemistry
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