From owner-chemistry \\at// ccl.net Sun Jun 27 23:45:01 2021
From: "Mezei, Mihaly mihaly.mezei]-[mssm.edu" <owner-chemistry|server.ccl.net>
To: CCL
Subject: CCL: About the software to calculate Ring Puckering parameters
Message-Id: <-54419-210627234401-14276-t+LaAP3LPi6kZ3gRrDFaZg|server.ccl.net>
X-Original-From: "Mezei, Mihaly" <mihaly.mezei{:}mssm.edu>
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Date: Mon, 28 Jun 2021 03:43:52 +0000
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Sent to CCL by: "Mezei, Mihaly" [mihaly.mezei:+:mssm.edu]
Greetings,

my program Simulaid can do that (it is one of the Analysis options):

https://mezeim01.u.hpc.mssm.edu/simulaid

Mihaly Mezei

Department of Pharmacological Sciences, Icahn School of Medicine at Mount Sinai
Voice:  (212) 659-5475   Fax: (212) 849-2456
WWW (MSSM home): http://icahn.mssm.edu/profiles/mihaly-mezei
WWW (Lab home - software, publications): https://mezeim01.u.hpc.mssm.edu
WWW (Department): http://www.mssm.edu/departments-and-institutes/pharmacology-and-systems-therapeutics


________________________________________
> From: owner-chemistry+mihaly.mezei==mssm.edu*ccl.net <owner-chemistry+mihaly.mezei==mssm.edu*ccl.net> on behalf of Vlad Vassiliev vvv900[-]nci.org.au <owner-chemistry*ccl.net>
Sent: Sunday, June 27, 2021 10:19 PM
To: Mezei, Mihaly
Subject: CCL: About the software to calculate Ring Puckering parameters

USE CAUTION: External Message.

Sent to CCL by: "Vlad  Vassiliev" [vvv900~~https://urldefense.proofpoint.com/v2/url?u=http-3A__nci.org.au&d=DwIBAg&c=shNJtf5dKgNcPZ6Yh64b-A&r=_pOLssyMlKixy9t2NfGIeaFX83dKDBvdACoDPwc9A9s&m=VU7upJ3K7LGdZkH-RL9AtsGjd8vXtLm3UDZ3Kqx8AZo&s=SnMDdM7n8-qMfzXf7R-f7cdDrA3QQ5dW6atiIP4S0eI&e= ]
Hi CCL Gurus,

Could you suggest me any software (binary or/and source code) to calculate the Cremer-Pople Ring Puckering parameters for small cyclic molecules (for example, for Tetrahydrofuran).

Thanks,
Vladhttps://urldefense.proofpoint.com/v2/url?u=http-3A__www.ccl.net_cgi-2Dbin_ccl_send-5Fccl-5Fmessage&d=DwIBAg&c=shNJtf5dKgNcPZ6Yh64b-A&r=_pOLssyMlKixy9t2NfGIeaFX83dKDBvdACoDPwc9A9s&m=VU7upJ3K7LGdZkH-RL9AtsGjd8vXtLm3UDZ3Kqx8AZo&s=TLtSY-OkxofwpWdnNA-FjPyEXRMUIqtIEpmthZcfNtk&e=https://urldefense.proofpoint.com/v2/url?u=http-3A__www.ccl.net_cgi-2Dbin_ccl_send-5Fccl-5Fmessage&d=DwIBAg&c=shNJtf5dKgNcPZ6Yh64b-A&r=_pOLssyMlKixy9t2NfGIeaFX83dKDBvdACoDPwc9A9s&m=VU7upJ3K7LGdZkH-RL9AtsGjd8vXtLm3UDZ3Kqx8AZo&s=TLtSY-OkxofwpWdnNA-FjPyEXRMUIqtIEpmthZcfNtk&e=https://urldefense.proofpoint.com/v2/url?u=http-3A__www.ccl.net_chemistry_sub-5Funsub.shtml&d=DwIBAg&c=shNJtf5dKgNcPZ6Yh64b-A&r=_pOLssyMlKixy9t2NfGIeaFX83dKDBvdACoDPwc9A9s&m=VU7upJ3K7LGdZkH-RL9AtsGjd8vXtLm3UDZ3Kqx8AZo&s=k2tde4kIpCfPy6DW7IdAmCejiHpBl04R2PVcL0t8ISI&e=

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