you may need to contact the authors of that method directly, they may not
read this email list.
also it's hard to say without seeing your entire input file, but you might
check the location of the &colvar list, and perhaps vary the formatting to
see if things change. I believe that you may need commas after every entry
as well.
On Thu, Oct 12, 2023 at 3:58 PM Hazarika, Saurov via AMBER <
amber.ambermd.org> wrote:
> Hi
>
> I am trying to do umbrella sampling with a 'MULTI_RMSD' collective
> variable. The cv.in file that I am using is-
>
>
> &colvar
>
> cv_type = 'MULTI_RMSD'
>
> cv_ni = 21, cv_nr = 63,
>
> cv_i = 3559, 3570, 3594, 3604, 3623, 3634, 3650, 3665, 3685, 3699,
> 3714, 3731, 3748, 3759, 3774, 3790, 3809, 3819, 3829, 3846, 3865
>
> cv_r = 0.088, 4.560, 16.381,
>
> -3.401, 5.586, 17.554,
>
> -2.094, 7.148, 20.791,
>
> 0.836, 8.826, 18.931,
>
> -1.442, 9.974, 16.042,
>
> 0.863, 8.610, 13.287,
>
> -0.841, 7.321, 10.115,
>
> 0.414, 4.005, 8.819,
>
> -0.314, 3.527, 5.062,
>
> -1.832, 0.403, 3.491,
>
> 1.259,-1.215, 2.018,
>
> 3.312,-0.258, 5.098,
>
> 0.731,-1.937, 7.306,
>
> 0.692,-4.978, 4.975,
>
> 4.482,-5.540, 5.089,
>
> 4.645,-4.972, 8.829,
>
> 1.840,-7.415, 9.579,
>
> 3.141,-9.944, 7.030,
>
> 6.725,-10.412, 8.384,
>
> 8.022,-7.936, 10.970,
>
> 7.510,-9.920, 14.171
>
> anchor_position = 0, 0.5, 0.5, 1
>
> anchor_strangth = 20, 20
>
>
> /
>
> But I am getting an error message - ** NFE-Error ** : Cannot read &colvar
> namelist!
>
> Could you please help me here and let me know if I am doing anything wrong?
>
> Thanks a lot in advance
>
> Best,
> Saurov Hazarika,
> Graduate Student,
> Penn State, Chemistry
> ________________________________
> From: Hazarika, Saurov <sqh5917.psu.edu>
> Sent: Thursday, October 12, 2023 3:41 PM
> To: amber.ambermd.org <amber.ambermd.org>
> Subject: Request for help with colvar input file for umbrella sampling
>
> Hi
>
> I am trying to do umbrella sampling with a 'MULTI_RMSD' collective
> variable. The cv.in file that I am using is-
>
>
> &colvar
>
> cv_type = 'MULTI_RMSD'
>
> cv_ni = 21, cv_nr = 63,
>
> cv_i = 3559, 3570, 3594, 3604, 3623, 3634, 3650, 3665, 3685, 3699,
> 3714, 3731, 3748, 3759, 3774, 3790, 3809, 3819, 3829, 3846, 3865
>
> cv_r = 0.088, 4.560, 16.381,
>
> -3.401, 5.586, 17.554,
>
> -2.094, 7.148, 20.791,
>
> 0.836, 8.826, 18.931,
>
> -1.442, 9.974, 16.042,
>
> 0.863, 8.610, 13.287,
>
> -0.841, 7.321, 10.115,
>
> 0.414, 4.005, 8.819,
>
> -0.314, 3.527, 5.062,
>
> -1.832, 0.403, 3.491,
>
> 1.259,-1.215, 2.018,
>
> 3.312,-0.258, 5.098,
>
> 0.731,-1.937, 7.306,
>
> 0.692,-4.978, 4.975,
>
> 4.482,-5.540, 5.089,
>
> 4.645,-4.972, 8.829,
>
> 1.840,-7.415, 9.579,
>
> 3.141,-9.944, 7.030,
>
> 6.725,-10.412, 8.384,
>
> 8.022,-7.936, 10.970,
>
> 7.510,-9.920, 14.171
>
> anchor_position = 0, 0.5, 0.5, 1
>
> anchor_strangth = 20, 20
>
>
> /
>
> But I am getting an error message - ** NFE-Error ** : Cannot read &colvar
> namelist!
>
> Could you please help me here and let me know if I am doing anything wrong?
>
> Thanks a lot in advance
>
> Best,
> Saurov Hazarika,
> Graduate Student,
> Penn State, Chemistry
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Thu Oct 12 2023 - 13:30:02 PDT
